4-[2-(4-methylphenyl)sulfanylbutanoylamino]benzoic acid

C18H19NO3S — CID 23970288

IUPAC4-[2-(4-methylphenyl)sulfanylbutanoylamino]benzoic acid
SMILESCCC(Sc1ccc(C)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H19NO3S/c1-3-16(23-15-10-4-12(2)5-11-15)17(20)19-14-8-6-13(7-9-14)18(21)22/h4-11,16H,3H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyLBANRSDINKTXDH-UHFFFAOYSA-N
MW329.42 g/mol
LogP4.20
Rot. Bonds6

About 4-[2-(4-methylphenyl)sulfanylbutanoylamino]benzoic acid

4-[2-(4-methylphenyl)sulfanylbutanoylamino]benzoic acid (PubChem CID 23970288) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)sulfanylbutanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)sulfanylbutanoylamino]benzoic acid
PubChem CID23970288
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name4-[2-(4-methylphenyl)sulfanylbutanoylamino]benzoic acid
SMILESCCC(Sc1ccc(C)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H19NO3S/c1-3-16(23-15-10-4-12(2)5-11-15)17(20)19-14-8-6-13(7-9-14)18(21)22/h4-11,16H,3H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyLBANRSDINKTXDH-UHFFFAOYSA-N
XLogP4.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(acetylsulfamoyl)phenyl]-2-(4-methylphenyl)sulfanylbutanamide
CID 25049215
4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22780080
(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]butanamide
CID 93487348
N-(3-methoxyphenyl)-2-(4-methylphenyl)sulfanylbutanamide
CID 23743067
N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907168
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274
4-[2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23407568
2-hydroxy-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907189
2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907176
N-[4-(1-hydrazinyl-1-oxobutan-2-yl)sulfanylphenyl]acetamide
CID 63582470
ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18907153
4-[2-[3-(cyclohexanecarbonylamino)phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907754

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)sulfanylbutanoylamino]benzoic acid?
The IUPAC name of 4-[2-(4-methylphenyl)sulfanylbutanoylamino]benzoic acid (CID 23970288) is 4-[2-(4-methylphenyl)sulfanylbutanoylamino]benzoic acid.
What is the SMILES notation for 4-[2-(4-methylphenyl)sulfanylbutanoylamino]benzoic acid?
The canonical SMILES for 4-[2-(4-methylphenyl)sulfanylbutanoylamino]benzoic acid is CCC(Sc1ccc(C)cc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)sulfanylbutanoylamino]benzoic acid?
The InChIKey is LBANRSDINKTXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-3-16(23-15-10-4-12(2)5-11-15)17(20)19-14-8-6-13(7-9-14)18(21)22/h4-11,16H,3H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[2-(4-methylphenyl)sulfanylbutanoylamino]benzoic acid?
4-[2-(4-methylphenyl)sulfanylbutanoylamino]benzoic acid has a molecular weight of 329.42 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)sulfanylbutanoylamino]benzoic acid is sourced from PubChem (CID 23970288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).