4-[(1,1-dioxothian-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid

C11H16N2O6S2 — CID 63922118

IUPAC4-[(1,1-dioxothian-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)NC2CCCS(=O)(=O)C2)cc1C(=O)O
InChIInChI=1S/C11H16N2O6S2/c1-13-6-9(5-10(13)11(14)15)21(18,19)12-8-3-2-4-20(16,17)7-8/h5-6,8,12H,2-4,7H2,1H3,(H,14,15)
InChIKeyPZQNOQMOCVWFDD-UHFFFAOYSA-N
MW336.39 g/mol
LogP-0.42
Rot. Bonds4

About 4-[(1,1-dioxothian-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid

4-[(1,1-dioxothian-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid (PubChem CID 63922118) has the molecular formula C11H16N2O6S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothian-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
PubChem CID63922118
Molecular FormulaC11H16N2O6S2
Molecular Weight336.39 g/mol
Exact Mass336.04
IUPAC Name4-[(1,1-dioxothian-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
SMILESCn1cc(S(=O)(=O)NC2CCCS(=O)(=O)C2)cc1C(=O)O
InChIInChI=1S/C11H16N2O6S2/c1-13-6-9(5-10(13)11(14)15)21(18,19)12-8-3-2-4-20(16,17)7-8/h5-6,8,12H,2-4,7H2,1H3,(H,14,15)
InChIKeyPZQNOQMOCVWFDD-UHFFFAOYSA-N
XLogP-0.42
TPSA122.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3,4-dimethylcyclohexyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 64741708
methyl 4-(cyclooctylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 22515635
1-methyl-4-[(6-oxopiperidin-3-yl)sulfamoyl]pyrrole-2-carboxylic acid
CID 63663509
1-ethyl-4-[(1-methylpiperidin-4-yl)sulfamoyl]pyrrole-2-carboxylic acid
CID 43644573
4-[[2-(cyclopropylamino)-2-oxoethyl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 43420801
3-[(1,1-dioxothian-3-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748810
3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide
CID 63922894
4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide
CID 63924383
4-[(4-aminocyclohexyl)sulfamoyl]-N,1-dimethylpyrrole-2-carboxamide
CID 79114557
1-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)pyrrole-2-carboxylic acid
CID 80714476
4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzoic acid
CID 2858778
4-(cyclopropylsulfamoyl)-1-ethylpyrrole-2-carboxylic acid
CID 43644226

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[(1,1-dioxothian-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid (CID 63922118) is 4-[(1,1-dioxothian-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(1,1-dioxothian-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(1,1-dioxothian-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid is Cn1cc(S(=O)(=O)NC2CCCS(=O)(=O)C2)cc1C(=O)O.
What is the InChIKey of 4-[(1,1-dioxothian-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is PZQNOQMOCVWFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S2/c1-13-6-9(5-10(13)11(14)15)21(18,19)12-8-3-2-4-20(16,17)7-8/h5-6,8,12H,2-4,7H2,1H3,(H,14,15).
What are the key properties of 4-[(1,1-dioxothian-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid?
4-[(1,1-dioxothian-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 63922118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).