3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid

C24H21ClN2O4S — CID 23096456

IUPAC3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C(C)Sc1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H21ClN2O4S/c1-14-6-7-17(24(30)31)13-21(14)27-22(28)15(2)32-20-10-8-19(9-11-20)26-23(29)16-4-3-5-18(25)12-16/h3-13,15H,1-2H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyXHEBGVCYFLVNQX-UHFFFAOYSA-N
MW468.96 g/mol
LogP5.72
Rot. Bonds7

About 3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid

3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid (PubChem CID 23096456) has the molecular formula C24H21ClN2O4S and a molecular weight of 468.96 g/mol. Its IUPAC name is 3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
PubChem CID23096456
Molecular FormulaC24H21ClN2O4S
Molecular Weight468.96 g/mol
Exact Mass468.09
IUPAC Name3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C(C)Sc1ccc(NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H21ClN2O4S/c1-14-6-7-17(24(30)31)13-21(14)27-22(28)15(2)32-20-10-8-19(9-11-20)26-23(29)16-4-3-5-18(25)12-16/h3-13,15H,1-2H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyXHEBGVCYFLVNQX-UHFFFAOYSA-N
XLogP5.72
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18904740
N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 22780974
3-chloro-N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 23097832
3-chloro-N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 22782877
N-[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 23095314
4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 18907044
8-[[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786463
4-chloro-3-[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096992
3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18902724
4-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785845
4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 22776337
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanamide
CID 881396

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid (CID 23096456) is 3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)C(C)Sc1ccc(NC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?
The InChIKey is XHEBGVCYFLVNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4S/c1-14-6-7-17(24(30)31)13-21(14)27-22(28)15(2)32-20-10-8-19(9-11-20)26-23(29)16-4-3-5-18(25)12-16/h3-13,15H,1-2H3,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?
3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid has a molecular weight of 468.96 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid is sourced from PubChem (CID 23096456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).