2-(3-chlorophenyl)-N-[4-[[[4-(methyliminomethyl)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]acetamide

C29H27ClN4O3S — CID 159017401

IUPAC2-(3-chlorophenyl)-N-[4-[[[4-(methyliminomethyl)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]acetamide
SMILESC/N=C/c1ccc(S(=O)(=O)N(Cc2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)Cc2ccccn2)cc1
InChIInChI=1S/C29H27ClN4O3S/c1-31-19-22-10-14-28(15-11-22)38(36,37)34(21-27-7-2-3-16-32-27)20-23-8-12-26(13-9-23)33-29(35)18-24-5-4-6-25(30)17-24/h2-17,19H,18,20-21H2,1H3,(H,33,35)/b31-19+
InChIKeyJTGNLWBKWCZJQW-ZCTHSVRISA-N
MW547.08 g/mol
LogP5.36
Rot. Bonds10

About 2-(3-chlorophenyl)-N-[4-[[[4-(methyliminomethyl)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]acetamide

2-(3-chlorophenyl)-N-[4-[[[4-(methyliminomethyl)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]acetamide (PubChem CID 159017401) has the molecular formula C29H27ClN4O3S and a molecular weight of 547.08 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[4-[[[4-(methyliminomethyl)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[4-[[[4-(methyliminomethyl)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]acetamide
PubChem CID159017401
Molecular FormulaC29H27ClN4O3S
Molecular Weight547.08 g/mol
Exact Mass546.15
IUPAC Name2-(3-chlorophenyl)-N-[4-[[[4-(methyliminomethyl)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]acetamide
SMILESC/N=C/c1ccc(S(=O)(=O)N(Cc2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)Cc2ccccn2)cc1
InChIInChI=1S/C29H27ClN4O3S/c1-31-19-22-10-14-28(15-11-22)38(36,37)34(21-27-7-2-3-16-32-27)20-23-8-12-26(13-9-23)33-29(35)18-24-5-4-6-25(30)17-24/h2-17,19H,18,20-21H2,1H3,(H,33,35)/b31-19+
InChIKeyJTGNLWBKWCZJQW-ZCTHSVRISA-N
XLogP5.36
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.08
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 58128955
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-naphthalen-2-ylbenzamide
CID 58128885
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide
CID 58129149
N-[4-[2-phenylethyl(pyridin-2-ylmethyl)sulfamoyl]phenyl]acetamide
CID 121084567
2-(3-chlorophenyl)-N-(4-ethylsulfonylphenyl)acetamide
CID 110778659
ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100793628
ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100793540
tert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate
CID 70792741
N-(4-chlorophenyl)-2-[methylsulfonyl(pyridin-2-ylmethyl)amino]acetamide
CID 113151514
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-cyclopropylsulfonylbenzamide
CID 58129059
2-[(3-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid
CID 146128222
4-chloro-N-[[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 58129209

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[4-[[[4-(methyliminomethyl)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]acetamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[4-[[[4-(methyliminomethyl)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]acetamide (CID 159017401) is 2-(3-chlorophenyl)-N-[4-[[[4-(methyliminomethyl)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]acetamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[4-[[[4-(methyliminomethyl)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]acetamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[4-[[[4-(methyliminomethyl)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]acetamide is C/N=C/c1ccc(S(=O)(=O)N(Cc2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)Cc2ccccn2)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[4-[[[4-(methyliminomethyl)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]acetamide?
The InChIKey is JTGNLWBKWCZJQW-ZCTHSVRISA-N. The full InChI is InChI=1S/C29H27ClN4O3S/c1-31-19-22-10-14-28(15-11-22)38(36,37)34(21-27-7-2-3-16-32-27)20-23-8-12-26(13-9-23)33-29(35)18-24-5-4-6-25(30)17-24/h2-17,19H,18,20-21H2,1H3,(H,33,35)/b31-19+.
What are the key properties of 2-(3-chlorophenyl)-N-[4-[[[4-(methyliminomethyl)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]acetamide?
2-(3-chlorophenyl)-N-[4-[[[4-(methyliminomethyl)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]acetamide has a molecular weight of 547.08 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[4-[[[4-(methyliminomethyl)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]acetamide is sourced from PubChem (CID 159017401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).