2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C24H22N2O4S — CID 22785215

IUPAC2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCc1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H22N2O4S/c1-15-7-3-6-10-21(15)26-22(27)16(2)31-18-13-11-17(12-14-18)25-23(28)19-8-4-5-9-20(19)24(29)30/h3-14,16H,1-2H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyVBPAADLIBOBYGG-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.06
Rot. Bonds7

About 2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22785215) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID22785215
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCc1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H22N2O4S/c1-15-7-3-6-10-21(15)26-22(27)16(2)31-18-13-11-17(12-14-18)25-23(28)19-8-4-5-9-20(19)24(29)30/h3-14,16H,1-2H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyVBPAADLIBOBYGG-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

Analyze 2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

4-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785845
2-[[4-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785194
2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785226
8-[[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786469
2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 17494567
2-[[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 92759160
2-(2-phenylsulfanylpropanoylamino)benzoic acid
CID 23990337
8-[[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786490
2-[[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785218
N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22776696
N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 22780324
8-[[4-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786498

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22785215) is 2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is Cc1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is VBPAADLIBOBYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-15-7-3-6-10-21(15)26-22(27)16(2)31-18-13-11-17(12-14-18)25-23(28)19-8-4-5-9-20(19)24(29)30/h3-14,16H,1-2H3,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]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 2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22785215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).