4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide

C29H23ClN4O3S — CID 58129149

IUPAC4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide
SMILESO=C(Nc1ccc2ncccc2c1)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H23ClN4O3S/c30-24-10-13-27(14-11-24)38(36,37)34(20-26-5-1-2-16-31-26)19-21-6-8-22(9-7-21)29(35)33-25-12-15-28-23(18-25)4-3-17-32-28/h1-18H,19-20H2,(H,33,35)
InChIKeyWQZKVUPJGXUIMU-UHFFFAOYSA-N
MW543.05 g/mol
LogP5.93
Rot. Bonds8

About 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide

4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide (PubChem CID 58129149) has the molecular formula C29H23ClN4O3S and a molecular weight of 543.05 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide
PubChem CID58129149
Molecular FormulaC29H23ClN4O3S
Molecular Weight543.05 g/mol
Exact Mass542.12
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide
SMILESO=C(Nc1ccc2ncccc2c1)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H23ClN4O3S/c30-24-10-13-27(14-11-24)38(36,37)34(20-26-5-1-2-16-31-26)19-21-6-8-22(9-7-21)29(35)33-25-12-15-28-23(18-25)4-3-17-32-28/h1-18H,19-20H2,(H,33,35)
InChIKeyWQZKVUPJGXUIMU-UHFFFAOYSA-N
XLogP5.93
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.05
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-naphthalen-2-ylbenzamide
CID 58128885
methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 58128955
N-[1-(4-chlorophenyl)cyclopropyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide
CID 58128904
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-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[1-(4-methylphenyl)cyclopropyl]benzamide
CID 143874486
N-quinolin-6-ylbenzamide
CID 833617
4-chloro-N-[[4-[2-(3-methylsulfonylpropylsulfonyl)acetyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 58129016
4-[[(4-chlorophenyl)sulfonyl-(1,8-naphthyridin-2-ylmethyl)amino]methyl]-N-(1-phenylcyclopropyl)benzamide
CID 58128897
2-(3-chlorophenyl)-N-[4-[[[4-(methyliminomethyl)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]acetamide
CID 159017401
4-chloro-N-[[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 58129209
4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
CID 58128855

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide (CID 58129149) is 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide is O=C(Nc1ccc2ncccc2c1)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide?
The InChIKey is WQZKVUPJGXUIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O3S/c30-24-10-13-27(14-11-24)38(36,37)34(20-26-5-1-2-16-31-26)19-21-6-8-22(9-7-21)29(35)33-25-12-15-28-23(18-25)4-3-17-32-28/h1-18H,19-20H2,(H,33,35).
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide?
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide has a molecular weight of 543.05 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide is sourced from PubChem (CID 58129149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).