4-[1-cyanopropan-2-yl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid

C13H19N3O4S — CID 63223189

IUPAC4-[1-cyanopropan-2-yl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1cc(S(=O)(=O)N(C)C(C)CC#N)cc1C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-4-7-16-9-11(8-12(16)13(17)18)21(19,20)15(3)10(2)5-6-14/h8-10H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyRGJPXHHVGIAVJK-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.52
Rot. Bonds7

About 4-[1-cyanopropan-2-yl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid

4-[1-cyanopropan-2-yl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid (PubChem CID 63223189) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[1-cyanopropan-2-yl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-cyanopropan-2-yl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
PubChem CID63223189
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name4-[1-cyanopropan-2-yl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1cc(S(=O)(=O)N(C)C(C)CC#N)cc1C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-4-7-16-9-11(8-12(16)13(17)18)21(19,20)15(3)10(2)5-6-14/h8-10H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyRGJPXHHVGIAVJK-UHFFFAOYSA-N
XLogP1.52
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1-azepanylsulfonyl)-1-methyl-1H-pyrrole-2-carboxylic acid
CID 2810323
Ethyl 1-methyl-4-(1-pyrrolidinylsulfonyl)-1H-pyrrole-2-carboxylate
CID 6623801
Methyl 4-(cyclohexylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 22515634
Ethyl 1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxylate
CID 22515810
1-methyl-4-(pyrrolidine-1-sulfonyl)-1H-pyrrole-2-carboxylic acid
CID 8899665
ethyl 4-{[5-(ethoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]sulfonyl}piperazine-1-carboxylate
CID 3245578
Ethyl 1-(5-methoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperidine-3-carboxylate
CID 22515695
Methyl 4-[cyclohexyl(methyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 6623771
4-(4-Morpholinylsulfonyl)-1H-pyrrole-2-carboxylic acid
CID 7130946
methyl 4-(azepane-1-sulfonyl)-1-methyl-1H-pyrrole-2-carboxylate
CID 22515648
Methyl 1-methyl-4-(3-methylpiperidin-1-yl)sulfonylpyrrole-2-carboxylate
CID 22515654
methyl 1-methyl-4-[(4-methylpiperidin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate
CID 22515655

Frequently Asked Questions

What is the IUPAC name of 4-[1-cyanopropan-2-yl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[1-cyanopropan-2-yl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid (CID 63223189) is 4-[1-cyanopropan-2-yl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[1-cyanopropan-2-yl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[1-cyanopropan-2-yl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid is CCCn1cc(S(=O)(=O)N(C)C(C)CC#N)cc1C(=O)O.
What is the InChIKey of 4-[1-cyanopropan-2-yl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid?
The InChIKey is RGJPXHHVGIAVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-4-7-16-9-11(8-12(16)13(17)18)21(19,20)15(3)10(2)5-6-14/h8-10H,4-5,7H2,1-3H3,(H,17,18).
What are the key properties of 4-[1-cyanopropan-2-yl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid?
4-[1-cyanopropan-2-yl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyanopropan-2-yl(methyl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid is sourced from PubChem (CID 63223189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).