4-[2-(1,1-dioxothiolan-3-yl)ethylsulfamoyl]benzoic acid

C13H17NO6S2 — CID 110723028

IUPAC4-[2-(1,1-dioxothiolan-3-yl)ethylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO6S2/c15-13(16)11-1-3-12(4-2-11)22(19,20)14-7-5-10-6-8-21(17,18)9-10/h1-4,10,14H,5-9H2,(H,15,16)
InChIKeyIEOSFWLRCYTBGP-UHFFFAOYSA-N
MW347.41 g/mol
LogP0.49
Rot. Bonds6

About 4-[2-(1,1-dioxothiolan-3-yl)ethylsulfamoyl]benzoic acid

4-[2-(1,1-dioxothiolan-3-yl)ethylsulfamoyl]benzoic acid (PubChem CID 110723028) has the molecular formula C13H17NO6S2 and a molecular weight of 347.41 g/mol. Its IUPAC name is 4-[2-(1,1-dioxothiolan-3-yl)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1,1-dioxothiolan-3-yl)ethylsulfamoyl]benzoic acid
PubChem CID110723028
Molecular FormulaC13H17NO6S2
Molecular Weight347.41 g/mol
Exact Mass347.05
IUPAC Name4-[2-(1,1-dioxothiolan-3-yl)ethylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCCC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H17NO6S2/c15-13(16)11-1-3-12(4-2-11)22(19,20)14-7-5-10-6-8-21(17,18)9-10/h1-4,10,14H,5-9H2,(H,15,16)
InChIKeyIEOSFWLRCYTBGP-UHFFFAOYSA-N
XLogP0.49
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid
CID 2858778
ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate
CID 52512736
4-(2-hydroxyethylsulfamoyl)benzoic acid
CID 15944537
4-(cyclobutylmethylsulfamoyl)benzoic acid
CID 43275322
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 110419004
4-(cyclohexylmethylsulfamoyl)benzoic acid
CID 18524305
4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 43649099
4-acetyl-N-[2-(1-benzylpiperidin-4-yl)ethyl]benzenesulfonamide
CID 74228948
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]acetamide
CID 9474862
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 110723011
N-[(3R)-1,1-dioxothiolan-3-yl]-4-[[(4-fluorophenyl)sulfonylamino]methyl]benzamide
CID 42581083
N-[2-(1-benzoylpiperidin-4-yl)ethyl]-4-fluorobenzenesulfonamide
CID 53103835

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1-dioxothiolan-3-yl)ethylsulfamoyl]benzoic acid?
The IUPAC name of 4-[2-(1,1-dioxothiolan-3-yl)ethylsulfamoyl]benzoic acid (CID 110723028) is 4-[2-(1,1-dioxothiolan-3-yl)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-[2-(1,1-dioxothiolan-3-yl)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 4-[2-(1,1-dioxothiolan-3-yl)ethylsulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)NCCC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-[2-(1,1-dioxothiolan-3-yl)ethylsulfamoyl]benzoic acid?
The InChIKey is IEOSFWLRCYTBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S2/c15-13(16)11-1-3-12(4-2-11)22(19,20)14-7-5-10-6-8-21(17,18)9-10/h1-4,10,14H,5-9H2,(H,15,16).
What are the key properties of 4-[2-(1,1-dioxothiolan-3-yl)ethylsulfamoyl]benzoic acid?
4-[2-(1,1-dioxothiolan-3-yl)ethylsulfamoyl]benzoic acid has a molecular weight of 347.41 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1-dioxothiolan-3-yl)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 110723028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).