5-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-nitrobenzamide

C17H15ClN4O5S — CID 24979576

IUPAC5-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-nitrobenzamide
SMILESO=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN4O5S/c18-11-6-7-15(22(24)25)14(9-11)17(23)20-12-3-1-4-13(10-12)28(26,27)21-16-5-2-8-19-16/h1,3-4,6-7,9-10H,2,5,8H2,(H,19,21)(H,20,23)
InChIKeyMEZVDHYWBQNSLC-UHFFFAOYSA-N
MW422.85 g/mol
LogP2.97
Rot. Bonds5

About 5-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-nitrobenzamide

5-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-nitrobenzamide (PubChem CID 24979576) has the molecular formula C17H15ClN4O5S and a molecular weight of 422.85 g/mol. Its IUPAC name is 5-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-nitrobenzamide
PubChem CID24979576
Molecular FormulaC17H15ClN4O5S
Molecular Weight422.85 g/mol
Exact Mass422.05
IUPAC Name5-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-nitrobenzamide
SMILESO=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H15ClN4O5S/c18-11-6-7-15(22(24)25)14(9-11)17(23)20-12-3-1-4-13(10-12)28(26,27)21-16-5-2-8-19-16/h1,3-4,6-7,9-10H,2,5,8H2,(H,19,21)(H,20,23)
InChIKeyMEZVDHYWBQNSLC-UHFFFAOYSA-N
XLogP2.97
TPSA130.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.85
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-nitrobenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-nitrobenzamide (CID 24979576) is 5-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-nitrobenzamide is O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-nitrobenzamide?
The InChIKey is MEZVDHYWBQNSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O5S/c18-11-6-7-15(22(24)25)14(9-11)17(23)20-12-3-1-4-13(10-12)28(26,27)21-16-5-2-8-19-16/h1,3-4,6-7,9-10H,2,5,8H2,(H,19,21)(H,20,23).
What are the key properties of 5-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-nitrobenzamide?
5-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-nitrobenzamide has a molecular weight of 422.85 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 24979576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).