3-(4-chlorophenyl)-3-[[4-[2-(methanesulfonamido)ethyl]benzoyl]amino]propanoic acid

C19H21ClN2O5S — CID 167882502

IUPAC3-(4-chlorophenyl)-3-[[4-[2-(methanesulfonamido)ethyl]benzoyl]amino]propanoic acid
SMILESCS(=O)(=O)NCCc1ccc(C(=O)NC(CC(=O)O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H21ClN2O5S/c1-28(26,27)21-11-10-13-2-4-15(5-3-13)19(25)22-17(12-18(23)24)14-6-8-16(20)9-7-14/h2-9,17,21H,10-12H2,1H3,(H,22,25)(H,23,24)
InChIKeyQUWUZLKXAUMCQI-UHFFFAOYSA-N
MW424.91 g/mol
LogP2.38
Rot. Bonds9

About 3-(4-chlorophenyl)-3-[[4-[2-(methanesulfonamido)ethyl]benzoyl]amino]propanoic acid

3-(4-chlorophenyl)-3-[[4-[2-(methanesulfonamido)ethyl]benzoyl]amino]propanoic acid (PubChem CID 167882502) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[[4-[2-(methanesulfonamido)ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[[4-[2-(methanesulfonamido)ethyl]benzoyl]amino]propanoic acid
PubChem CID167882502
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Name3-(4-chlorophenyl)-3-[[4-[2-(methanesulfonamido)ethyl]benzoyl]amino]propanoic acid
SMILESCS(=O)(=O)NCCc1ccc(C(=O)NC(CC(=O)O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H21ClN2O5S/c1-28(26,27)21-11-10-13-2-4-15(5-3-13)19(25)22-17(12-18(23)24)14-6-8-16(20)9-7-14/h2-9,17,21H,10-12H2,1H3,(H,22,25)(H,23,24)
InChIKeyQUWUZLKXAUMCQI-UHFFFAOYSA-N
XLogP2.38
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(methanesulfonamido)ethyl]-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 42921742
3-(4-chlorophenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid
CID 2947012
4-[2-(methanesulfonamido)ethyl]-N-(4-propan-2-ylphenyl)benzamide
CID 27007439
3-[(4-chlorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 3927464
4-[2-(methanesulfonamido)ethyl]-N-[(1S)-1-pyridin-4-ylethyl]benzamide
CID 30480070
N-[2-[4-(2-chloroacetyl)phenyl]ethyl]methanesulfonamide
CID 7131893
4-[2-(methanesulfonamido)ethyl]-N-[(2R)-2-phenylpropyl]benzamide
CID 27017885
(3R)-3-(4-chlorophenyl)-3-[(4-methylbenzoyl)amino]propanoate
CID 7310731
N-[2-(4-benzoylphenyl)ethyl]methanesulfonamide
CID 110667350
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid
CID 5038466
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 8751478

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[[4-[2-(methanesulfonamido)ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-[[4-[2-(methanesulfonamido)ethyl]benzoyl]amino]propanoic acid (CID 167882502) is 3-(4-chlorophenyl)-3-[[4-[2-(methanesulfonamido)ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[[4-[2-(methanesulfonamido)ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-[[4-[2-(methanesulfonamido)ethyl]benzoyl]amino]propanoic acid is CS(=O)(=O)NCCc1ccc(C(=O)NC(CC(=O)O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[[4-[2-(methanesulfonamido)ethyl]benzoyl]amino]propanoic acid?
The InChIKey is QUWUZLKXAUMCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-28(26,27)21-11-10-13-2-4-15(5-3-13)19(25)22-17(12-18(23)24)14-6-8-16(20)9-7-14/h2-9,17,21H,10-12H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 3-(4-chlorophenyl)-3-[[4-[2-(methanesulfonamido)ethyl]benzoyl]amino]propanoic acid?
3-(4-chlorophenyl)-3-[[4-[2-(methanesulfonamido)ethyl]benzoyl]amino]propanoic acid has a molecular weight of 424.91 g/mol, XLogP of 2.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[[4-[2-(methanesulfonamido)ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 167882502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).