N-[(3E)-penta-1,3-dien-3-yl]-4-sulfamoyl-1H-pyrrole-2-carboxamide

C10H13N3O3S — CID 126493606

IUPACN-[(3E)-penta-1,3-dien-3-yl]-4-sulfamoyl-1H-pyrrole-2-carboxamide
SMILESC=C/C(=C\C)NC(=O)c1cc(S(N)(=O)=O)c[nH]1
InChIInChI=1S/C10H13N3O3S/c1-3-7(4-2)13-10(14)9-5-8(6-12-9)17(11,15)16/h3-6,12H,1H2,2H3,(H,13,14)(H2,11,15,16)/b7-4+
InChIKeyZCOARQZAFVHWFF-QPJJXVBHSA-N
MW255.30 g/mol
LogP0.48
Rot. Bonds4

About N-[(3E)-penta-1,3-dien-3-yl]-4-sulfamoyl-1H-pyrrole-2-carboxamide

N-[(3E)-penta-1,3-dien-3-yl]-4-sulfamoyl-1H-pyrrole-2-carboxamide (PubChem CID 126493606) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is N-[(3E)-penta-1,3-dien-3-yl]-4-sulfamoyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3E)-penta-1,3-dien-3-yl]-4-sulfamoyl-1H-pyrrole-2-carboxamide
PubChem CID126493606
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC NameN-[(3E)-penta-1,3-dien-3-yl]-4-sulfamoyl-1H-pyrrole-2-carboxamide
SMILESC=C/C(=C\C)NC(=O)c1cc(S(N)(=O)=O)c[nH]1
InChIInChI=1S/C10H13N3O3S/c1-3-7(4-2)13-10(14)9-5-8(6-12-9)17(11,15)16/h3-6,12H,1H2,2H3,(H,13,14)(H2,11,15,16)/b7-4+
InChIKeyZCOARQZAFVHWFF-QPJJXVBHSA-N
XLogP0.48
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-penta-1,3-dien-3-yl]-4-sulfamoyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(3E)-penta-1,3-dien-3-yl]-4-sulfamoyl-1H-pyrrole-2-carboxamide (CID 126493606) is N-[(3E)-penta-1,3-dien-3-yl]-4-sulfamoyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(3E)-penta-1,3-dien-3-yl]-4-sulfamoyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(3E)-penta-1,3-dien-3-yl]-4-sulfamoyl-1H-pyrrole-2-carboxamide is C=C/C(=C\C)NC(=O)c1cc(S(N)(=O)=O)c[nH]1.
What is the InChIKey of N-[(3E)-penta-1,3-dien-3-yl]-4-sulfamoyl-1H-pyrrole-2-carboxamide?
The InChIKey is ZCOARQZAFVHWFF-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-3-7(4-2)13-10(14)9-5-8(6-12-9)17(11,15)16/h3-6,12H,1H2,2H3,(H,13,14)(H2,11,15,16)/b7-4+.
What are the key properties of N-[(3E)-penta-1,3-dien-3-yl]-4-sulfamoyl-1H-pyrrole-2-carboxamide?
N-[(3E)-penta-1,3-dien-3-yl]-4-sulfamoyl-1H-pyrrole-2-carboxamide has a molecular weight of 255.30 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-penta-1,3-dien-3-yl]-4-sulfamoyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 126493606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).