C1CNCCC1OC2=C3C4=C(N=CC(=C4)Br)N(C3=CN=C2C#N)S(=O)(=O)C5=CC=CC=C5
Name: 8-(benzenesulfonyl)-12-bromo-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILES: C1CNCCC1OC2=C3C4=C(N=CC(=C4)Br)N(C3=CN=C2C#N)S(=O)(=O)C5=CC=CC=C5

Molecular Processing

Molecular formula
C22H18BrN5O3S
Molecular weight
512.39
Exact mass
511.0314
XLogP
3.59
TPSA
109.9
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
4
Heavy atoms
32
Rings
5
Aromatic rings
4
Saturated rings
1
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
10
Covalent units
1
Fraction Csp3
0.227
Molar refractivity
122.99

Supplementary Information

InChIKey: VPRMBYMOEIQLCV-UHFFFAOYSA-N
Synonyme
SCHEMBL1427247VPRMBYMOEIQLCV-UHFFFAOYSA-N9-benzenesulfonyl-3-bromo-5-(piperidin-4-yloxy)-9H-dipyrido[2,3-b;4',3'-d]pyrrole-6-carbonitrile
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