4-chloro-N-[[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide

C30H27ClN2O3S — CID 58129209

IUPAC4-chloro-N-[[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESO=C(Cc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1)C1(c2ccccc2)CC1
InChIInChI=1S/C30H27ClN2O3S/c31-26-13-15-28(16-14-26)37(35,36)33(22-27-8-4-5-19-32-27)21-24-11-9-23(10-12-24)20-29(34)30(17-18-30)25-6-2-1-3-7-25/h1-16,19H,17-18,20-22H2
InChIKeyUCWUYVOHQCBMIZ-UHFFFAOYSA-N
MW531.08 g/mol
LogP5.97
Rot. Bonds10

About 4-chloro-N-[[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide

4-chloro-N-[[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 58129209) has the molecular formula C30H27ClN2O3S and a molecular weight of 531.08 g/mol. Its IUPAC name is 4-chloro-N-[[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID58129209
Molecular FormulaC30H27ClN2O3S
Molecular Weight531.08 g/mol
Exact Mass530.14
IUPAC Name4-chloro-N-[[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESO=C(Cc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1)C1(c2ccccc2)CC1
InChIInChI=1S/C30H27ClN2O3S/c31-26-13-15-28(16-14-26)37(35,36)33(22-27-8-4-5-19-32-27)21-24-11-9-23(10-12-24)20-29(34)30(17-18-30)25-6-2-1-3-7-25/h1-16,19H,17-18,20-22H2
InChIKeyUCWUYVOHQCBMIZ-UHFFFAOYSA-N
XLogP5.97
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.08
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(1S)-1-[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]ethyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 58128988
N-[1-(4-chlorophenyl)cyclopropyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide
CID 58128904
methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 58128955
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[1-(4-methylphenyl)cyclopropyl]benzamide
CID 143874486
4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
CID 58128855
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-cyclopropylsulfonylbenzamide
CID 58129059
2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid
CID 58129131
4-chloro-N-[[4-[2-(3-methylsulfonylpropylsulfonyl)acetyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 58129016
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-naphthalen-2-ylbenzamide
CID 58128885
4-[[(4-chlorophenyl)sulfonyl-(1,8-naphthyridin-2-ylmethyl)amino]methyl]-N-(1-phenylcyclopropyl)benzamide
CID 58128897
tert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate
CID 70792741
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide
CID 58129149

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 58129209) is 4-chloro-N-[[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide is O=C(Cc1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1)C1(c2ccccc2)CC1.
What is the InChIKey of 4-chloro-N-[[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is UCWUYVOHQCBMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O3S/c31-26-13-15-28(16-14-26)37(35,36)33(22-27-8-4-5-19-32-27)21-24-11-9-23(10-12-24)20-29(34)30(17-18-30)25-6-2-1-3-7-25/h1-16,19H,17-18,20-22H2.
What are the key properties of 4-chloro-N-[[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide?
4-chloro-N-[[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 531.08 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 58129209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).