4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid

C13H15NO3S — CID 54957181

IUPAC4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid
SMILESCN(C(=O)CSc1ccc(C(=O)O)cc1)C1CC1
InChIInChI=1S/C13H15NO3S/c1-14(10-4-5-10)12(15)8-18-11-6-2-9(3-7-11)13(16)17/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,17)
InChIKeyCSWDCHYLFPKVHX-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.10
Rot. Bonds5

About 4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid

4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 54957181) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid
PubChem CID54957181
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid
SMILESCN(C(=O)CSc1ccc(C(=O)O)cc1)C1CC1
InChIInChI=1S/C13H15NO3S/c1-14(10-4-5-10)12(15)8-18-11-6-2-9(3-7-11)13(16)17/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,17)
InChIKeyCSWDCHYLFPKVHX-UHFFFAOYSA-N
XLogP2.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80557060
2-(4-tert-butylphenyl)sulfanyl-N-cyclohexyl-N-methylacetamide
CID 4001346
N-methyl-2-phenylsulfanyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119442580
4-[methyl-(2-phenylsulfanylacetyl)amino]benzoic acid
CID 104698113
2-(4-amino-3-methylphenyl)sulfanyl-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 79128124
N-cyclopropyl-2-(3-formylphenyl)sulfanyl-N-methylacetamide
CID 66354915
5-[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63942579
2-(4-methoxyphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119554487
2-(4-amino-3-fluorophenyl)sulfanyl-N-cyclohexyl-N-methylacetamide
CID 79140728
N-cyclohexyl-2-(3-hydroxyphenyl)sulfanyl-N-methylacetamide
CID 104590798
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
N-methyl-2-phenylsulfanyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 18603294

Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid (CID 54957181) is 4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid is CN(C(=O)CSc1ccc(C(=O)O)cc1)C1CC1.
What is the InChIKey of 4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is CSWDCHYLFPKVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-14(10-4-5-10)12(15)8-18-11-6-2-9(3-7-11)13(16)17/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,17).
What are the key properties of 4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid?
4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 265.33 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 54957181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).