2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C25H24N2O4S — CID 18895710

IUPAC2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1ccccc1C
InChIInChI=1S/C25H24N2O4S/c1-3-22(24(29)27-21-14-7-4-9-16(21)2)32-18-11-8-10-17(15-18)26-23(28)19-12-5-6-13-20(19)25(30)31/h4-15,22H,3H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyIZQJFSXRIGIDFG-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.45
Rot. Bonds8

About 2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895710) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18895710
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1ccccc1C
InChIInChI=1S/C25H24N2O4S/c1-3-22(24(29)27-21-14-7-4-9-16(21)2)32-18-11-8-10-17(15-18)26-23(28)19-12-5-6-13-20(19)25(30)31/h4-15,22H,3H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyIZQJFSXRIGIDFG-UHFFFAOYSA-N
XLogP5.45
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906570
2-[[3-[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895721
2-[[3-[1-(2-methoxycarbonylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895733
2-(3-acetamidophenyl)sulfanyl-N-(2-methylphenyl)butanamide
CID 18901098
N-[3-[1-(2,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906565
2-[[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895715
2-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895694
2-[[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895703
5-[2-[3-[(2-carboxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 18895753
2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895732
2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895748
4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18903690

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895710) is 2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CCC(Sc1cccc(NC(=O)c2ccccc2C(=O)O)c1)C(=O)Nc1ccccc1C.
What is the InChIKey of 2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is IZQJFSXRIGIDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-3-22(24(29)27-21-14-7-4-9-16(21)2)32-18-11-8-10-17(15-18)26-23(28)19-12-5-6-13-20(19)25(30)31/h4-15,22H,3H2,1-2H3,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 448.54 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).