1-[(E)-1H-pyrrol-2-ylmethylideneamino]-3-(4-sulfamoylphenyl)urea

C12H13N5O3S — CID 135770478

IUPAC1-[(E)-1H-pyrrol-2-ylmethylideneamino]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)N/N=C/c2ccc[nH]2)cc1
InChIInChI=1S/C12H13N5O3S/c13-21(19,20)11-5-3-9(4-6-11)16-12(18)17-15-8-10-2-1-7-14-10/h1-8,14H,(H2,13,19,20)(H2,16,17,18)/b15-8+
InChIKeyQBNJSFQISQWMQH-OVCLIPMQSA-N
MW307.34 g/mol
LogP0.82
Rot. Bonds4

About 1-[(E)-1H-pyrrol-2-ylmethylideneamino]-3-(4-sulfamoylphenyl)urea

1-[(E)-1H-pyrrol-2-ylmethylideneamino]-3-(4-sulfamoylphenyl)urea (PubChem CID 135770478) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-[(E)-1H-pyrrol-2-ylmethylideneamino]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-1H-pyrrol-2-ylmethylideneamino]-3-(4-sulfamoylphenyl)urea
PubChem CID135770478
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name1-[(E)-1H-pyrrol-2-ylmethylideneamino]-3-(4-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1ccc(NC(=O)N/N=C/c2ccc[nH]2)cc1
InChIInChI=1S/C12H13N5O3S/c13-21(19,20)11-5-3-9(4-6-11)16-12(18)17-15-8-10-2-1-7-14-10/h1-8,14H,(H2,13,19,20)(H2,16,17,18)/b15-8+
InChIKeyQBNJSFQISQWMQH-OVCLIPMQSA-N
XLogP0.82
TPSA129.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(E)-1H-pyrrol-2-ylmethylideneamino]-3-(4-sulfamoylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hydrazinecarboxamide, N-phenyl-2-(1H-pyrrol-2-ylmethylene)-
CID 135472531
1-(4-Piperidin-1-ylsulfonylphenyl)-3-(pyridin-2-ylmethylideneamino)thiourea
CID 2803714
1-(phenylsulfonyl)-1H-pyrrole-2-carbaldehyde thiosemicarbazone
CID 10870565
1H-Pyrrole-2-carboxaldehyde, 1-methyl-, 4-(p-sulfamoylphenyl)semicarbazone
CID 9589554
4-[(4Z)-3-methyl-5-oxo-4-(1H-pyrrol-2-ylmethylidene)pyrazol-1-yl]benzenesulfonamide
CID 172444484
Hydrazinecarbothioamide, N-[4-(aminosulfonyl)phenyl]-2-[1-(2-pyridinyl)ethylidene]-
CID 5368726
1-(4-piperidin-1-ylsulfonylphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
CID 9583370
(E)-4-(((1H-pyrrol-2-yl)methylene)amino)benzenesulfonamide
CID 619219
1-phenyl-3-(1H-pyrrol-2-ylmethylideneamino)urea
CID 781183
N'-(1H-pyrrol-2-ylmethylene)benzenesulfonohydrazide
CID 135400568
N-(4-{[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]sulfonyl}phenyl)acetamide
CID 135421477
N,N-diethyl-6-[(2E)-2-[1-(1H-pyrrol-2-yl)ethylidene]hydrazinyl]pyridine-3-sulfonamide
CID 135558300

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1H-pyrrol-2-ylmethylideneamino]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[(E)-1H-pyrrol-2-ylmethylideneamino]-3-(4-sulfamoylphenyl)urea (CID 135770478) is 1-[(E)-1H-pyrrol-2-ylmethylideneamino]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[(E)-1H-pyrrol-2-ylmethylideneamino]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[(E)-1H-pyrrol-2-ylmethylideneamino]-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)N/N=C/c2ccc[nH]2)cc1.
What is the InChIKey of 1-[(E)-1H-pyrrol-2-ylmethylideneamino]-3-(4-sulfamoylphenyl)urea?
The InChIKey is QBNJSFQISQWMQH-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H13N5O3S/c13-21(19,20)11-5-3-9(4-6-11)16-12(18)17-15-8-10-2-1-7-14-10/h1-8,14H,(H2,13,19,20)(H2,16,17,18)/b15-8+.
What are the key properties of 1-[(E)-1H-pyrrol-2-ylmethylideneamino]-3-(4-sulfamoylphenyl)urea?
1-[(E)-1H-pyrrol-2-ylmethylideneamino]-3-(4-sulfamoylphenyl)urea has a molecular weight of 307.34 g/mol, XLogP of 0.82, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1H-pyrrol-2-ylmethylideneamino]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 135770478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).