3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide

C13H15N3O4S — CID 110721155

IUPAC3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCCn2cccc2)c1
InChIInChI=1S/C13H15N3O4S/c17-16(18)12-5-3-6-13(11-12)21(19,20)14-7-4-10-15-8-1-2-9-15/h1-3,5-6,8-9,11,14H,4,7,10H2
InChIKeyDDPHLLJFIYVKIR-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.76
Rot. Bonds7

About 3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide

3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide (PubChem CID 110721155) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
PubChem CID110721155
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCCn2cccc2)c1
InChIInChI=1S/C13H15N3O4S/c17-16(18)12-5-3-6-13(11-12)21(19,20)14-7-4-10-15-8-1-2-9-15/h1-3,5-6,8-9,11,14H,4,7,10H2
InChIKeyDDPHLLJFIYVKIR-UHFFFAOYSA-N
XLogP1.76
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide 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

3-nitro-N-octylbenzenesulfonamide
CID 19681347
N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 2966976
3-aminopropanenitrile;N-(2-cyanoethyl)-3-nitrobenzenesulfonamide
CID 173212323
N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide
CID 110345320
N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-3-nitrobenzenesulfonamide
CID 16890717
4-methyl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 71053685
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2952489
3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide
CID 2966893
N-[(1-methyl-2-oxo-3-pyridinyl)methyl]-3-nitrobenzenesulfonamide
CID 110730468
3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 172813710
N-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide
CID 121112304
N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65112756

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide (CID 110721155) is 3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCCCn2cccc2)c1.
What is the InChIKey of 3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide?
The InChIKey is DDPHLLJFIYVKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c17-16(18)12-5-3-6-13(11-12)21(19,20)14-7-4-10-15-8-1-2-9-15/h1-3,5-6,8-9,11,14H,4,7,10H2.
What are the key properties of 3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide?
3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide has a molecular weight of 309.35 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 110721155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).