1-methyl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid

C12H18N2O4S — CID 54876209

IUPAC1-methyl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid
SMILESC=CCN(C(C)C)S(=O)(=O)c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C12H18N2O4S/c1-5-6-14(9(2)3)19(17,18)10-7-11(12(15)16)13(4)8-10/h5,7-9H,1,6H2,2-4H3,(H,15,16)
InChIKeyAJFMVYPOIZUMDK-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.31
Rot. Bonds6

About 1-methyl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid

1-methyl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid (PubChem CID 54876209) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-methyl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid
PubChem CID54876209
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name1-methyl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid
SMILESC=CCN(C(C)C)S(=O)(=O)c1cc(C(=O)O)n(C)c1
InChIInChI=1S/C12H18N2O4S/c1-5-6-14(9(2)3)19(17,18)10-7-11(12(15)16)13(4)8-10/h5,7-9H,1,6H2,2-4H3,(H,15,16)
InChIKeyAJFMVYPOIZUMDK-UHFFFAOYSA-N
XLogP1.31
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-yl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid
CID 60951201
4-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 60952297
4-[bis(prop-2-enyl)sulfamoyl]-1-propan-2-ylpyrrole-2-carboxylic acid
CID 43644422
4-[propan-2-yl(prop-2-enyl)sulfamoyl]thiophene-2-carboxylic acid
CID 61068102
1-methyl-4-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]pyrrole-2-carboxylic acid
CID 112658017
4-[1-methoxypropan-2-yl(methyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 60950388
3-[4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrazol-1-yl]propanoic acid
CID 60952039
1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid
CID 130741951
4-[2-hydroxyethyl(methyl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 54876261
4-[[(2R)-2-hydroxypropyl]sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 93081616
4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-1-propylpyrrole-2-carboxylic acid
CID 43644688
2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)-prop-2-enylamino]acetic acid
CID 79263055

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid (CID 54876209) is 1-methyl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid is C=CCN(C(C)C)S(=O)(=O)c1cc(C(=O)O)n(C)c1.
What is the InChIKey of 1-methyl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid?
The InChIKey is AJFMVYPOIZUMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-5-6-14(9(2)3)19(17,18)10-7-11(12(15)16)13(4)8-10/h5,7-9H,1,6H2,2-4H3,(H,15,16).
What are the key properties of 1-methyl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid?
1-methyl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid has a molecular weight of 286.35 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 54876209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).