3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate

C12H11N2O6S2- — CID 162457126

IUPAC3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate
SMILESCS(=O)(=O)c1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)[O-])cc1
InChIInChI=1S/C12H12N2O6S2/c1-21(17,18)9-4-2-8(3-5-9)10-6-7-14(22(13,19)20)11(10)12(15)16/h2-7H,1H3,(H,15,16)(H2,13,19,20)/p-1
InChIKeyAVWWDAYKKVTWLZ-UHFFFAOYSA-M
MW343.36 g/mol
LogP-1.03
Rot. Bonds4

About 3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate

3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate (PubChem CID 162457126) has the molecular formula C12H11N2O6S2- and a molecular weight of 343.36 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate
PubChem CID162457126
Molecular FormulaC12H11N2O6S2-
Molecular Weight343.36 g/mol
Exact Mass343.01
IUPAC Name3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate
SMILESCS(=O)(=O)c1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)[O-])cc1
InChIInChI=1S/C12H12N2O6S2/c1-21(17,18)9-4-2-8(3-5-9)10-6-7-14(22(13,19)20)11(10)12(15)16/h2-7H,1H3,(H,15,16)(H2,13,19,20)/p-1
InChIKeyAVWWDAYKKVTWLZ-UHFFFAOYSA-M
XLogP-1.03
TPSA139.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-sulfamoyl-3-(4-sulfanylphenyl)pyrrole-2-carboxylic acid
CID 156742295
heptasodium;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylate;3-(6-amino-3-pyridinyl)-1-sulfamoylpyrrole-2-carboxylic acid;3-[4-(dimethylsulfamoyl)phenyl]-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-(1-methylpyrazol-4-yl)-1-sulfamoylpyrrole-2-carboxylate;3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate;3-phenyl-1-sulfamoylpyrrole-2-carboxylate;1-sulfamoyl-3-(1,3,5-trimethylpyrazol-4-yl)pyrrole-2-carboxylate
CID 161485895
3-[4-[[(2R)-2,3-dihydroxypropyl]carbamoyl]phenyl]-1-sulfamoylpyrrole-2-carboxylic acid
CID 166591578
1-methyl-3-(4-methylsulfonylphenyl)-4-pyridin-4-ylpyrazole-5-carboxylate
CID 19355534
1-methyl-4-(4-methylsulfonylphenyl)-3-pyridin-4-ylpyrazole-5-carboxylate
CID 19355776
2-methyl-5-[4-(4-methylsulfonylphenyl)furan-3-yl]pyridine
CID 22181944
3-(4-methylsulfonylphenyl)pyridine-4-carboxylic acid
CID 53224225
2-formyl-3-(4-pyridin-4-ylphenyl)pyrrole-1-sulfonamide;methanol
CID 153363548
dipotassium;4-methylsulfonylphenol;carbonate
CID 139243111
2-(4-methylsulfonylphenyl)-5-nitrophenol
CID 139699309
4-methylsulfonylbenzamide;hydrochloride
CID 71184405
4-methyl-1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)benzene
CID 126737250

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate?
The IUPAC name of 3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate (CID 162457126) is 3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate is CS(=O)(=O)c1ccc(-c2ccn(S(N)(=O)=O)c2C(=O)[O-])cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate?
The InChIKey is AVWWDAYKKVTWLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12N2O6S2/c1-21(17,18)9-4-2-8(3-5-9)10-6-7-14(22(13,19)20)11(10)12(15)16/h2-7H,1H3,(H,15,16)(H2,13,19,20)/p-1.
What are the key properties of 3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate?
3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate has a molecular weight of 343.36 g/mol, XLogP of -1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-1-sulfamoylpyrrole-2-carboxylate is sourced from PubChem (CID 162457126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).