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

C14H22N2O4S — CID 60951201

IUPAC1-propan-2-yl-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(C)C)c1
InChIInChI=1S/C14H22N2O4S/c1-6-7-16(11(4)5)21(19,20)12-8-13(14(17)18)15(9-12)10(2)3/h6,8-11H,1,7H2,2-5H3,(H,17,18)
InChIKeyFIAYBZDXWIMTMT-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.35
Rot. Bonds7

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

1-propan-2-yl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid (PubChem CID 60951201) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-propan-2-yl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid
PubChem CID60951201
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name1-propan-2-yl-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(C)C)c1
InChIInChI=1S/C14H22N2O4S/c1-6-7-16(11(4)5)21(19,20)12-8-13(14(17)18)15(9-12)10(2)3/h6,8-11H,1,7H2,2-5H3,(H,17,18)
InChIKeyFIAYBZDXWIMTMT-UHFFFAOYSA-N
XLogP2.35
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-propan-2-yl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid (CID 60951201) is 1-propan-2-yl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-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(C)C)c1.
What is the InChIKey of 1-propan-2-yl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid?
The InChIKey is FIAYBZDXWIMTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-6-7-16(11(4)5)21(19,20)12-8-13(14(17)18)15(9-12)10(2)3/h6,8-11H,1,7H2,2-5H3,(H,17,18).
What are the key properties of 1-propan-2-yl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid?
1-propan-2-yl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid has a molecular weight of 314.41 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-[propan-2-yl(prop-2-enyl)sulfamoyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 60951201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).