Название: tert-butyl N-[3-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl-methylsulfonylamino]propyl]carbamate

SMILES: CC(C)(C)OC(=O)NCCCN(CC1=CC(=CC=C1)C2=NC(=NC=C2)Cl)S(=O)(=O)C

Molecular Processing

Molecular formula

C20H27ClN4O4S

Molecular weight

454.98

Exact mass

454.1442

XLogP

3.47

TPSA

101.49

H-bond donors

H-bond acceptors

Rotatable bonds

Heavy atoms

Rings

Aromatic rings

Saturated rings

Aliphatic rings

Stereo centers

Undefined stereo

Formal charge

Heteroatoms

Covalent units

Fraction Csp3

0.45

Molar refractivity

116.59

Supplementary Information

InChIKey: MIAPUTOPBFNXGX-UHFFFAOYSA-N

Синонимы

SCHEMBL1468196MIAPUTOPBFNXGX-UHFFFAOYSA-N(3-{[3-(2-Chloro-pyrimidin-4-yl)-benzyl]-methanesulfonyl-amino}-propyl)-carbamic acid tert-butyl ester