2-(3-ethylsulfanylpropylcarbamoyl)-3-methylsulfonyloxybenzoic acid

C14H19NO6S2 — CID 87883140

IUPAC2-(3-ethylsulfanylpropylcarbamoyl)-3-methylsulfonyloxybenzoic acid
SMILESCCSCCCNC(=O)c1c(OS(C)(=O)=O)cccc1C(=O)O
InChIInChI=1S/C14H19NO6S2/c1-3-22-9-5-8-15-13(16)12-10(14(17)18)6-4-7-11(12)21-23(2,19)20/h4,6-7H,3,5,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyJSNAJCSCRJOAEM-UHFFFAOYSA-N
MW361.44 g/mol
LogP1.60
Rot. Bonds9

About 2-(3-ethylsulfanylpropylcarbamoyl)-3-methylsulfonyloxybenzoic acid

2-(3-ethylsulfanylpropylcarbamoyl)-3-methylsulfonyloxybenzoic acid (PubChem CID 87883140) has the molecular formula C14H19NO6S2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-(3-ethylsulfanylpropylcarbamoyl)-3-methylsulfonyloxybenzoic acid.

Molecular Properties

Compound Name2-(3-ethylsulfanylpropylcarbamoyl)-3-methylsulfonyloxybenzoic acid
PubChem CID87883140
Molecular FormulaC14H19NO6S2
Molecular Weight361.44 g/mol
Exact Mass361.07
IUPAC Name2-(3-ethylsulfanylpropylcarbamoyl)-3-methylsulfonyloxybenzoic acid
SMILESCCSCCCNC(=O)c1c(OS(C)(=O)=O)cccc1C(=O)O
InChIInChI=1S/C14H19NO6S2/c1-3-22-9-5-8-15-13(16)12-10(14(17)18)6-4-7-11(12)21-23(2,19)20/h4,6-7H,3,5,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyJSNAJCSCRJOAEM-UHFFFAOYSA-N
XLogP1.60
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethylsulfanylpropyl)-2,6-dihydroxybenzamide
CID 114248142
2-(2-ethylsulfanylethylcarbamoyl)-3-iodobenzoic acid
CID 174520305
N-(3-ethylsulfanylpropyl)-2-hydroxy-3-methylbenzamide
CID 114248145
2-[2-(3-ethylsulfanylpropylcarbamoyl)pyrrol-1-yl]acetic acid
CID 114248465
3-methylsulfonyloxy-2-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]benzoic acid
CID 87517514
2-(2-methylsulfanylethylcarbamoyl)-6-(trifluoromethylsulfonyloxy)benzoic acid
CID 87517449
N-(3-ethylsulfanylpropyl)-2-(trifluoromethyl)pyridine-3-carboxamide
CID 146083234
(2-acetyl-3-methoxyphenyl) methanesulfonate
CID 100978812
2-(3-ethylsulfanylpropylcarbamoyl)pyridine-4-carboxylic acid
CID 122056379
2-amino-N-(3-ethylsulfanylpropyl)-5-methylbenzamide
CID 114247737
2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide
CID 38568099
2-(4-methylsulfanylbutylcarbamoyl)benzoic acid
CID 113487285

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanylpropylcarbamoyl)-3-methylsulfonyloxybenzoic acid?
The IUPAC name of 2-(3-ethylsulfanylpropylcarbamoyl)-3-methylsulfonyloxybenzoic acid (CID 87883140) is 2-(3-ethylsulfanylpropylcarbamoyl)-3-methylsulfonyloxybenzoic acid.
What is the SMILES notation for 2-(3-ethylsulfanylpropylcarbamoyl)-3-methylsulfonyloxybenzoic acid?
The canonical SMILES for 2-(3-ethylsulfanylpropylcarbamoyl)-3-methylsulfonyloxybenzoic acid is CCSCCCNC(=O)c1c(OS(C)(=O)=O)cccc1C(=O)O.
What is the InChIKey of 2-(3-ethylsulfanylpropylcarbamoyl)-3-methylsulfonyloxybenzoic acid?
The InChIKey is JSNAJCSCRJOAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S2/c1-3-22-9-5-8-15-13(16)12-10(14(17)18)6-4-7-11(12)21-23(2,19)20/h4,6-7H,3,5,8-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(3-ethylsulfanylpropylcarbamoyl)-3-methylsulfonyloxybenzoic acid?
2-(3-ethylsulfanylpropylcarbamoyl)-3-methylsulfonyloxybenzoic acid has a molecular weight of 361.44 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylpropylcarbamoyl)-3-methylsulfonyloxybenzoic acid is sourced from PubChem (CID 87883140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).