2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid

C27H23ClN4O5S — CID 58129131

IUPAC2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid
SMILESO=C(NC(C(=O)O)c1ccncc1)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23ClN4O5S/c28-22-8-10-24(11-9-22)38(36,37)32(18-23-3-1-2-14-30-23)17-19-4-6-21(7-5-19)26(33)31-25(27(34)35)20-12-15-29-16-13-20/h1-16,25H,17-18H2,(H,31,33)(H,34,35)
InChIKeyMETZKMCGWDJQGH-UHFFFAOYSA-N
MW551.02 g/mol
LogP4.08
Rot. Bonds10

About 2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid

2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid (PubChem CID 58129131) has the molecular formula C27H23ClN4O5S and a molecular weight of 551.02 g/mol. Its IUPAC name is 2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid.

Molecular Properties

Compound Name2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid
PubChem CID58129131
Molecular FormulaC27H23ClN4O5S
Molecular Weight551.02 g/mol
Exact Mass550.11
IUPAC Name2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid
SMILESO=C(NC(C(=O)O)c1ccncc1)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H23ClN4O5S/c28-22-8-10-24(11-9-22)38(36,37)32(18-23-3-1-2-14-30-23)17-19-4-6-21(7-5-19)26(33)31-25(27(34)35)20-12-15-29-16-13-20/h1-16,25H,17-18H2,(H,31,33)(H,34,35)
InChIKeyMETZKMCGWDJQGH-UHFFFAOYSA-N
XLogP4.08
TPSA129.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.02
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid with MolForge

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Related Compounds

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-naphthalen-2-ylbenzamide
CID 58128885
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-cyclopropylsulfonylbenzamide
CID 58129059
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide
CID 58129149
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[1-(4-methylphenyl)cyclopropyl]benzamide
CID 143874486
tert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate
CID 70792741
4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
CID 58128855
4-chloro-N-[[4-[2-(3-methylsulfonylpropylsulfonyl)acetyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 58129016
4-chloro-N-[[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 58129209
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-[[[4-(ethylamino)phenyl]sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide
CID 163747100
(2R)-2-[[4-(diethylsulfamoyl)benzoyl]amino]-2-phenylacetic acid
CID 119367792

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid?
The IUPAC name of 2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid (CID 58129131) is 2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid.
What is the SMILES notation for 2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid?
The canonical SMILES for 2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid is O=C(NC(C(=O)O)c1ccncc1)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid?
The InChIKey is METZKMCGWDJQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O5S/c28-22-8-10-24(11-9-22)38(36,37)32(18-23-3-1-2-14-30-23)17-19-4-6-21(7-5-19)26(33)31-25(27(34)35)20-12-15-29-16-13-20/h1-16,25H,17-18H2,(H,31,33)(H,34,35).
What are the key properties of 2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid?
2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid has a molecular weight of 551.02 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid is sourced from PubChem (CID 58129131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).