3-(butanoylamino)-4-(4-methylphenyl)sulfanylbenzoic acid

C18H19NO3S — CID 5085666

IUPAC3-(butanoylamino)-4-(4-methylphenyl)sulfanylbenzoic acid
SMILESCCCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccc(C)cc1
InChIInChI=1S/C18H19NO3S/c1-3-4-17(20)19-15-11-13(18(21)22)7-10-16(15)23-14-8-5-12(2)6-9-14/h5-11H,3-4H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyUKPCWHLPERFARK-UHFFFAOYSA-N
MW329.42 g/mol
LogP4.58
Rot. Bonds6

About 3-(butanoylamino)-4-(4-methylphenyl)sulfanylbenzoic acid

3-(butanoylamino)-4-(4-methylphenyl)sulfanylbenzoic acid (PubChem CID 5085666) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-(butanoylamino)-4-(4-methylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name3-(butanoylamino)-4-(4-methylphenyl)sulfanylbenzoic acid
PubChem CID5085666
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name3-(butanoylamino)-4-(4-methylphenyl)sulfanylbenzoic acid
SMILESCCCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccc(C)cc1
InChIInChI=1S/C18H19NO3S/c1-3-4-17(20)19-15-11-13(18(21)22)7-10-16(15)23-14-8-5-12(2)6-9-14/h5-11H,3-4H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyUKPCWHLPERFARK-UHFFFAOYSA-N
XLogP4.58
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 ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Acetamidobenzoic acid
CID 48847
Methyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 699501
2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 3507590
3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 760993
5-Acetamido-2-(2-carboxyphenylthio)benzoic acid
CID 2824963
3-Amino-4-[(2-carboxyphenyl)thio]benzoic acid
CID 3534238
3-(Benzoylamino)benzoic acid
CID 256617
4-Methyl-3-[(thiophen-2-ylcarbonyl)amino]benzoic acid
CID 743768
Methyl 3-{[(benzylsulfanyl)acetyl]amino}benzoate
CID 685912
2-({[(4-Methylbenzyl)sulfanyl]acetyl}amino)benzoic acid
CID 976396
3-(2-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazin-2-yl)acetamido)benzoic acid
CID 2876008
10-Ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4083986

Frequently Asked Questions

What is the IUPAC name of 3-(butanoylamino)-4-(4-methylphenyl)sulfanylbenzoic acid?
The IUPAC name of 3-(butanoylamino)-4-(4-methylphenyl)sulfanylbenzoic acid (CID 5085666) is 3-(butanoylamino)-4-(4-methylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 3-(butanoylamino)-4-(4-methylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 3-(butanoylamino)-4-(4-methylphenyl)sulfanylbenzoic acid is CCCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccc(C)cc1.
What is the InChIKey of 3-(butanoylamino)-4-(4-methylphenyl)sulfanylbenzoic acid?
The InChIKey is UKPCWHLPERFARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-3-4-17(20)19-15-11-13(18(21)22)7-10-16(15)23-14-8-5-12(2)6-9-14/h5-11H,3-4H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-(butanoylamino)-4-(4-methylphenyl)sulfanylbenzoic acid?
3-(butanoylamino)-4-(4-methylphenyl)sulfanylbenzoic acid has a molecular weight of 329.42 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butanoylamino)-4-(4-methylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 5085666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).