4-(4-methylphenyl)sulfanyl-3-(propanoylamino)benzoic acid

C17H17NO3S — CID 5085669

IUPAC4-(4-methylphenyl)sulfanyl-3-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccc(C)cc1
InChIInChI=1S/C17H17NO3S/c1-3-16(19)18-14-10-12(17(20)21)6-9-15(14)22-13-7-4-11(2)5-8-13/h4-10H,3H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZWPZWMHTQYUQAB-UHFFFAOYSA-N
MW315.39 g/mol
LogP4.19
Rot. Bonds5

About 4-(4-methylphenyl)sulfanyl-3-(propanoylamino)benzoic acid

4-(4-methylphenyl)sulfanyl-3-(propanoylamino)benzoic acid (PubChem CID 5085669) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanyl-3-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfanyl-3-(propanoylamino)benzoic acid
PubChem CID5085669
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name4-(4-methylphenyl)sulfanyl-3-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccc(C)cc1
InChIInChI=1S/C17H17NO3S/c1-3-16(19)18-14-10-12(17(20)21)6-9-15(14)22-13-7-4-11(2)5-8-13/h4-10H,3H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZWPZWMHTQYUQAB-UHFFFAOYSA-N
XLogP4.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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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 4-(4-methylphenyl)sulfanyl-3-(propanoylamino)benzoic acid?
The IUPAC name of 4-(4-methylphenyl)sulfanyl-3-(propanoylamino)benzoic acid (CID 5085669) is 4-(4-methylphenyl)sulfanyl-3-(propanoylamino)benzoic acid.
What is the SMILES notation for 4-(4-methylphenyl)sulfanyl-3-(propanoylamino)benzoic acid?
The canonical SMILES for 4-(4-methylphenyl)sulfanyl-3-(propanoylamino)benzoic acid is CCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccc(C)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfanyl-3-(propanoylamino)benzoic acid?
The InChIKey is ZWPZWMHTQYUQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-3-16(19)18-14-10-12(17(20)21)6-9-15(14)22-13-7-4-11(2)5-8-13/h4-10H,3H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-(4-methylphenyl)sulfanyl-3-(propanoylamino)benzoic acid?
4-(4-methylphenyl)sulfanyl-3-(propanoylamino)benzoic acid has a molecular weight of 315.39 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfanyl-3-(propanoylamino)benzoic acid is sourced from PubChem (CID 5085669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).