3,5-dimethyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid

C11H18N2O6S2 — CID 81435479

IUPAC3,5-dimethyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)NC(C)CS(C)(=O)=O
InChIInChI=1S/C11H18N2O6S2/c1-6(5-20(4,16)17)13-21(18,19)10-7(2)9(11(14)15)12-8(10)3/h6,12-13H,5H2,1-4H3,(H,14,15)
InChIKeyJRPTYDSFYJZPBU-UHFFFAOYSA-N
MW338.41 g/mol
LogP0.04
Rot. Bonds6

About 3,5-dimethyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 81435479) has the molecular formula C11H18N2O6S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3,5-dimethyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID81435479
Molecular FormulaC11H18N2O6S2
Molecular Weight338.41 g/mol
Exact Mass338.06
IUPAC Name3,5-dimethyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)NC(C)CS(C)(=O)=O
InChIInChI=1S/C11H18N2O6S2/c1-6(5-20(4,16)17)13-21(18,19)10-7(2)9(11(14)15)12-8(10)3/h6,12-13H,5H2,1-4H3,(H,14,15)
InChIKeyJRPTYDSFYJZPBU-UHFFFAOYSA-N
XLogP0.04
TPSA133.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-ethoxypropan-2-ylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81423115
5-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrazole-3-carboxylic acid
CID 64630000
4-[(1-hydroxy-3-methoxypropan-2-yl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 106185815
3,5-dimethyl-4-(prop-2-enylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81423499
3,5-dimethyl-4-(prop-2-ynylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81423568
3,5-dimethyl-4-(pyrimidin-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81423429
3,5-dimethyl-4-(2-pyrrolidin-1-ylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 81434955
4-[(3-hydroxycyclobutyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81423053
4-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 114755952
3,5-dimethyl-4-[(5-methylthiophen-2-yl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 81434604
4-(2-cyclopentylethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81427664
4-[(2-amino-2-oxoethyl)-propan-2-ylsulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81428229

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid (CID 81435479) is 3,5-dimethyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)NC(C)CS(C)(=O)=O.
What is the InChIKey of 3,5-dimethyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is JRPTYDSFYJZPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O6S2/c1-6(5-20(4,16)17)13-21(18,19)10-7(2)9(11(14)15)12-8(10)3/h6,12-13H,5H2,1-4H3,(H,14,15).
What are the key properties of 3,5-dimethyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 81435479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).