4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid

C16H15NO3S — CID 28513538

IUPAC4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid
SMILESCc1cccc(NC(=O)CSc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H15NO3S/c1-11-3-2-4-13(9-11)17-15(18)10-21-14-7-5-12(6-8-14)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyREGXVTYYVJWCQN-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.42
Rot. Bonds5

About 4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid

4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 28513538) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID28513538
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid
SMILESCc1cccc(NC(=O)CSc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C16H15NO3S/c1-11-3-2-4-13(9-11)17-15(18)10-21-14-7-5-12(6-8-14)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)
InChIKeyREGXVTYYVJWCQN-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methylphenyl)-2-phenylsulfanylacetamide
CID 532042
N-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712480
3-methyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19630153
6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61304933
N-[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 46568360
3-[(2-naphthalen-2-ylsulfanylacetyl)amino]benzoic acid
CID 45425864
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 701583
2-(4-methylphenyl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 738709
N,N-dimethyl-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzamide
CID 32849543
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 19316379
4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18906828
N-(3-acetylphenyl)-2-(4-tert-butylphenyl)sulfanylacetamide
CID 2969914

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid (CID 28513538) is 4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid is Cc1cccc(NC(=O)CSc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is REGXVTYYVJWCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-11-3-2-4-13(9-11)17-15(18)10-21-14-7-5-12(6-8-14)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid?
4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 28513538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).