4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid

C24H22N2O4S — CID 22780080

IUPAC4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C24H22N2O4S/c1-15-3-5-17(6-4-15)23(28)26-20-11-13-21(14-12-20)31-16(2)22(27)25-19-9-7-18(8-10-19)24(29)30/h3-14,16H,1-2H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyJCQVFBBHVHGRLU-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.06
Rot. Bonds7

About 4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid

4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid (PubChem CID 22780080) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
PubChem CID22780080
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C24H22N2O4S/c1-15-3-5-17(6-4-15)23(28)26-20-11-13-21(14-12-20)31-16(2)22(27)25-19-9-7-18(8-10-19)24(29)30/h3-14,16H,1-2H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyJCQVFBBHVHGRLU-UHFFFAOYSA-N
XLogP5.06
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096034
(2R)-N-(4-tert-butylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 6927703
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2113012
N-[3-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-4-methylbenzamide
CID 18906978
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-methylsulfanylphenyl)propanamide
CID 9180009
4-[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22190030
N-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 2943102
(2S)-N-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 126133104
4-methyl-N-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096211
N-[4-[1-(4-acetylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 22780471
4-[2-(4-methylphenyl)sulfanylbutanoylamino]benzoic acid
CID 23970288
4-[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096033

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid (CID 22780080) is 4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid is Cc1ccc(C(=O)Nc2ccc(SC(C)C(=O)Nc3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The InChIKey is JCQVFBBHVHGRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-15-3-5-17(6-4-15)23(28)26-20-11-13-21(14-12-20)31-16(2)22(27)25-19-9-7-18(8-10-19)24(29)30/h3-14,16H,1-2H3,(H,25,27)(H,26,28)(H,29,30).
What are the key properties of 4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid?
4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid has a molecular weight of 434.52 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 22780080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).