3-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfinylmethyl]benzoic acid

C17H23NO4S — CID 123109697

IUPAC3-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCN(C(=O)CS(=O)Cc1cccc(C(=O)O)c1)C1CCCCC1
InChIInChI=1S/C17H23NO4S/c1-18(15-8-3-2-4-9-15)16(19)12-23(22)11-13-6-5-7-14(10-13)17(20)21/h5-7,10,15H,2-4,8-9,11-12H2,1H3,(H,20,21)
InChIKeyCJAAJCFMLHPKRI-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.42
Rot. Bonds6

About 3-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfinylmethyl]benzoic acid

3-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfinylmethyl]benzoic acid (PubChem CID 123109697) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 3-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfinylmethyl]benzoic acid
PubChem CID123109697
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name3-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfinylmethyl]benzoic acid
SMILESCN(C(=O)CS(=O)Cc1cccc(C(=O)O)c1)C1CCCCC1
InChIInChI=1S/C17H23NO4S/c1-18(15-8-3-2-4-9-15)16(19)12-23(22)11-13-6-5-7-14(10-13)17(20)21/h5-7,10,15H,2-4,8-9,11-12H2,1H3,(H,20,21)
InChIKeyCJAAJCFMLHPKRI-UHFFFAOYSA-N
XLogP2.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cycloheptyl(methyl)amino]benzoic acid
CID 102822720
3-[[4-[cyclohexyl(methyl)carbamoyl]anilino]methyl]benzoic acid
CID 122034036
N-cyclohexyl-3-ethyl-N-methylbenzamide
CID 70929086
3-(chloromethyl)-N-cyclohexyl-N-methylbenzamide
CID 10611761
3-(2-amino-2-sulfanylideneethyl)-N-cyclohexyl-N-methylbenzamide
CID 82179274
N-cyclohexyl-2-[(R)-[3-(dimethylsulfamoyl)phenyl]methylsulfinyl]acetamide
CID 95763029
3-[(2-oxo-2-pentoxyethyl)sulfinylmethyl]benzoic acid
CID 123109722
3-(2-carboxyethylsulfinylmethyl)benzoic acid
CID 123109769
3-[cyclopentyl(methyl)sulfamoyl]benzoic acid
CID 43213252
3-[[2-(4-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123098878
3-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123109841
benzoic acid;N,N-dimethylcyclohexanamine
CID 173305474

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfinylmethyl]benzoic acid?
The IUPAC name of 3-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfinylmethyl]benzoic acid (CID 123109697) is 3-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfinylmethyl]benzoic acid.
What is the SMILES notation for 3-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfinylmethyl]benzoic acid?
The canonical SMILES for 3-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfinylmethyl]benzoic acid is CN(C(=O)CS(=O)Cc1cccc(C(=O)O)c1)C1CCCCC1.
What is the InChIKey of 3-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfinylmethyl]benzoic acid?
The InChIKey is CJAAJCFMLHPKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-18(15-8-3-2-4-9-15)16(19)12-23(22)11-13-6-5-7-14(10-13)17(20)21/h5-7,10,15H,2-4,8-9,11-12H2,1H3,(H,20,21).
What are the key properties of 3-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfinylmethyl]benzoic acid?
3-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfinylmethyl]benzoic acid has a molecular weight of 337.44 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfinylmethyl]benzoic acid is sourced from PubChem (CID 123109697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).