3,5-dimethyl-4-[methyl(pyridin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

C13H15N3O4S — CID 106934694

IUPAC3,5-dimethyl-4-[methyl(pyridin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N(C)c1ccncc1
InChIInChI=1S/C13H15N3O4S/c1-8-11(13(17)18)15-9(2)12(8)21(19,20)16(3)10-4-6-14-7-5-10/h4-7,15H,1-3H3,(H,17,18)
InChIKeyFVLANEQMIYEAQZ-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.55
Rot. Bonds4

About 3,5-dimethyl-4-[methyl(pyridin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-[methyl(pyridin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 106934694) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3,5-dimethyl-4-[methyl(pyridin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[methyl(pyridin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
PubChem CID106934694
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3,5-dimethyl-4-[methyl(pyridin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N(C)c1ccncc1
InChIInChI=1S/C13H15N3O4S/c1-8-11(13(17)18)15-9(2)12(8)21(19,20)16(3)10-4-6-14-7-5-10/h4-7,15H,1-3H3,(H,17,18)
InChIKeyFVLANEQMIYEAQZ-UHFFFAOYSA-N
XLogP1.55
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(benzylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 6625902
methyl 4-[benzyl(ethyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 6626118
4-(2-phenylethylsulfamoyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 22551996
4-[(2-fluorophenyl)methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 16780165
Methyl 4-[ethyl(3-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 6625814
methyl 4-[benzyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 22551856
methyl 4-[(1-benzylpiperidin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 22552058
1-(phenylsulfonyl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid
CID 20042874
4-[carboxymethyl(p-tolylsulfonyl)amino]-1H-pyrrole-2-carboxylic acid
CID 271574
4-[(5-Fluoro-2-methylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 16780389
Methyl 4-({3-[benzyl(methyl)amino]propyl}sulfamoyl)-1H-pyrrole-2-carboxylate
CID 22552119
1-(p-Tolylsulfonyl)pyrrole-2-carboxylic acid
CID 44630519

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[methyl(pyridin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-[methyl(pyridin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid (CID 106934694) is 3,5-dimethyl-4-[methyl(pyridin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-[methyl(pyridin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-[methyl(pyridin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1S(=O)(=O)N(C)c1ccncc1.
What is the InChIKey of 3,5-dimethyl-4-[methyl(pyridin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is FVLANEQMIYEAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-8-11(13(17)18)15-9(2)12(8)21(19,20)16(3)10-4-6-14-7-5-10/h4-7,15H,1-3H3,(H,17,18).
What are the key properties of 3,5-dimethyl-4-[methyl(pyridin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-[methyl(pyridin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[methyl(pyridin-4-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 106934694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).