2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid

C13H15NO6S — CID 115411151

IUPAC2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H15NO6S/c1-20-9-2-3-10(13(16)17)11(6-9)14-12(15)8-4-5-21(18,19)7-8/h2-3,6,8H,4-5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyJIFDBXJYRKGKGA-UHFFFAOYSA-N
MW313.33 g/mol
LogP0.77
Rot. Bonds4

About 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid

2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid (PubChem CID 115411151) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid
PubChem CID115411151
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H15NO6S/c1-20-9-2-3-10(13(16)17)11(6-9)14-12(15)8-4-5-21(18,19)7-8/h2-3,6,8H,4-5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyJIFDBXJYRKGKGA-UHFFFAOYSA-N
XLogP0.77
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N'-(2-fluoro-4-methoxybenzoyl)-1,1-dioxothiolane-3-carbohydrazide
CID 9083434
methyl 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4,5-dimethoxybenzoate
CID 16566473
2-[(3-aminocyclohexanecarbonyl)amino]-4-methoxybenzoic acid
CID 115411606
(1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone
CID 113289660
4-methoxy-2-[[(2R)-pyrrolidine-2-carbonyl]amino]benzoic acid
CID 103871126
2-(cyclopropylcarbamoylamino)-4-methoxybenzoic acid
CID 113304992
4-methoxy-2-[(3-methyloxolane-2-carbonyl)amino]benzoic acid
CID 115411107
(3R)-N-(5-tert-butyl-2-methoxyphenyl)-1,1-dioxothiolane-3-carboxamide
CID 41141595
4-methoxy-2-[[(2S)-piperidine-2-carbonyl]amino]benzoic acid
CID 104914466
2-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid
CID 115411168
2-(azepane-2-carbonylamino)-4-methoxybenzoic acid
CID 115411626
4-methoxy-2-(pyrrolidine-1-carbonylamino)benzoic acid
CID 113304995

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid?
The IUPAC name of 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid (CID 115411151) is 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(NC(=O)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid?
The InChIKey is JIFDBXJYRKGKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6S/c1-20-9-2-3-10(13(16)17)11(6-9)14-12(15)8-4-5-21(18,19)7-8/h2-3,6,8H,4-5,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid?
2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid has a molecular weight of 313.33 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolane-3-carbonyl)amino]-4-methoxybenzoic acid is sourced from PubChem (CID 115411151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).