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

C16H15ClN4O6S2 — CID 4518078

IUPAC2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1
InChIInChI=1S/C16H15ClN4O6S2/c17-14-7-6-12(21(22)23)10-15(14)29(26,27)19-11-3-1-4-13(9-11)28(24,25)20-16-5-2-8-18-16/h1,3-4,6-7,9-10,19H,2,5,8H2,(H,18,20)
InChIKeyLKPSFDYVHGDOGW-UHFFFAOYSA-N
MW458.91 g/mol
LogP2.52
Rot. Bonds6

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

2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-5-nitrobenzenesulfonamide (PubChem CID 4518078) has the molecular formula C16H15ClN4O6S2 and a molecular weight of 458.91 g/mol. Its IUPAC name is 2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-5-nitrobenzenesulfonamide
PubChem CID4518078
Molecular FormulaC16H15ClN4O6S2
Molecular Weight458.91 g/mol
Exact Mass458.01
IUPAC Name2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1
InChIInChI=1S/C16H15ClN4O6S2/c17-14-7-6-12(21(22)23)10-15(14)29(26,27)19-11-3-1-4-13(9-11)28(24,25)20-16-5-2-8-18-16/h1,3-4,6-7,9-10,19H,2,5,8H2,(H,18,20)
InChIKeyLKPSFDYVHGDOGW-UHFFFAOYSA-N
XLogP2.52
TPSA147.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

4-chloro-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 3898979
N-(4-Chlorophenyl)-3-nitrobenzenesulfonamide
CID 232035
1-((2-chloro-5-nitrophenyl)sulfonyl)-2-methyl-4,5-dihydro-1H-imidazole
CID 2921708
2-chloro-5-nitro-N-(2-pyrrolidinylidene)benzenesulfonamide
CID 3565057
3-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide
CID 4833337
3-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-pyrrol-5-yl)benzenesulfonamide
CID 8603431
2-chloro-N-(4-chlorophenyl)-5-nitrobenzene-1-sulfonamide
CID 3688341
2-chloro-N-(2-fluorophenyl)-5-nitrobenzene-1-sulfonamide
CID 4655307
4-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2-fluorobenzenesulfonamide
CID 24422437
2-chloro-N-(4-fluorophenyl)-5-nitrobenzenesulfonamide
CID 43389506
2-chloro-N-(3-fluorophenyl)-5-nitrobenzenesulfonamide
CID 43389507
2-chloro-N-cyclohexyl-5-nitrobenzenesulfonamide
CID 4115562

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-5-nitrobenzenesulfonamide (CID 4518078) is 2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-5-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1.
What is the InChIKey of 2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-5-nitrobenzenesulfonamide?
The InChIKey is LKPSFDYVHGDOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O6S2/c17-14-7-6-12(21(22)23)10-15(14)29(26,27)19-11-3-1-4-13(9-11)28(24,25)20-16-5-2-8-18-16/h1,3-4,6-7,9-10,19H,2,5,8H2,(H,18,20).
What are the key properties of 2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-5-nitrobenzenesulfonamide?
2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-5-nitrobenzenesulfonamide has a molecular weight of 458.91 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 4518078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).