4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide

C16H19N3O4S2 — CID 78786890

IUPAC4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC(c2cccs2)N2CCCC2)cc1
InChIInChI=1S/C16H19N3O4S2/c20-19(21)13-5-7-14(8-6-13)25(22,23)17-12-15(16-4-3-11-24-16)18-9-1-2-10-18/h3-8,11,15,17H,1-2,9-10,12H2
InChIKeyXCIYVUZMYNLTBW-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.77
Rot. Bonds7

About 4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide

4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide (PubChem CID 78786890) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide
PubChem CID78786890
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Name4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCC(c2cccs2)N2CCCC2)cc1
InChIInChI=1S/C16H19N3O4S2/c20-19(21)13-5-7-14(8-6-13)25(22,23)17-12-15(16-4-3-11-24-16)18-9-1-2-10-18/h3-8,11,15,17H,1-2,9-10,12H2
InChIKeyXCIYVUZMYNLTBW-UHFFFAOYSA-N
XLogP2.77
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
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 4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)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

4-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzene-1,4-disulfonamide
CID 55434495
1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 42912300
1-methyl-4-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]pyrrole-2-carboxylic acid
CID 129415210
2-methyl-5-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]sulfamoyl]benzoic acid
CID 129414253
4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 55353830
2-fluoro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide
CID 78786892
2-(4-nitrophenoxy)-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 17014093
N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)-4-nitrobenzenesulfonamide
CID 16933141
N,N-diethyl-3-nitro-4-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]benzenesulfonamide
CID 55346965
2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43006523
N-[[2-(azepan-1-yl)-2-thiophen-2-ylethyl]sulfamoyl]cyclopentanamine
CID 110622492
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]benzenesulfonamide
CID 18577861

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide?
The IUPAC name of 4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide (CID 78786890) is 4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCC(c2cccs2)N2CCCC2)cc1.
What is the InChIKey of 4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide?
The InChIKey is XCIYVUZMYNLTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c20-19(21)13-5-7-14(8-6-13)25(22,23)17-12-15(16-4-3-11-24-16)18-9-1-2-10-18/h3-8,11,15,17H,1-2,9-10,12H2.
What are the key properties of 4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide?
4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide has a molecular weight of 381.48 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 78786890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).