C1=CC(=CC(=C1)NC(=O)NC2=CC=C(C=C2)S(=O)(=O)NCC3=CC=C(C=C3)S(=O)(=O)N)C#N
Name: 1-(3-cyanophenyl)-3-[4-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]urea
SMILES: C1=CC(=CC(=C1)NC(=O)NC2=CC=C(C=C2)S(=O)(=O)NCC3=CC=C(C=C3)S(=O)(=O)N)C#N

Molecular Processing

Molecular formula
C21H19N5O5S2
Molecular weight
485.55
Exact mass
485.0828
XLogP
2.33
TPSA
171.25
H-bond donors
4
H-bond acceptors
6
Rotatable bonds
7
Heavy atoms
33
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
12
Covalent units
1
Fraction Csp3
0.048
Molar refractivity
122.08

Supplementary Information

InChIKey: IDVYPWBAOMBNQY-UHFFFAOYSA-N
Synonyme
4-(3-(3-cyanophenyl)ureido)-N-(4-sulfamoylbenzyl)benzenesulfonamideSCHEMBL2762150IDVYPWBAOMBNQY-UHFFFAOYSA-N
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