1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide

C14H22N4O4S — CID 119994415

IUPAC1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)NCCCN2CCNCC2)cc1
InChIInChI=1S/C14H22N4O4S/c19-18(20)14-4-2-13(3-5-14)12-23(21,22)16-6-1-9-17-10-7-15-8-11-17/h2-5,15-16H,1,6-12H2
InChIKeyBAXQPANSHNEZSV-UHFFFAOYSA-N
MW342.42 g/mol
LogP0.31
Rot. Bonds8

About 1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide

1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide (PubChem CID 119994415) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide
PubChem CID119994415
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Name1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)NCCCN2CCNCC2)cc1
InChIInChI=1S/C14H22N4O4S/c19-18(20)14-4-2-13(3-5-14)12-23(21,22)16-6-1-9-17-10-7-15-8-11-17/h2-5,15-16H,1,6-12H2
InChIKeyBAXQPANSHNEZSV-UHFFFAOYSA-N
XLogP0.31
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide 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-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994818
4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966206
1-phenyl-N-(2-piperazin-1-ylethyl)methanesulfonamide
CID 43599791
2-chloro-4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994665
1-[3-(4-nitrophenoxy)propyl]piperazine
CID 2944313
3-[(4-nitrophenyl)sulfonylamino]-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119391413
N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63297230
1-(3-methoxyphenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide
CID 119994792
1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane
CID 71182294
2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide
CID 61132756
3-[(4-nitrophenyl)sulfonylamino]-N-(2-piperazin-1-ylethyl)propanamide
CID 119445662
2-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119393005

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide?
The IUPAC name of 1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide (CID 119994415) is 1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide.
What is the SMILES notation for 1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide?
The canonical SMILES for 1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide is O=[N+]([O-])c1ccc(CS(=O)(=O)NCCCN2CCNCC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide?
The InChIKey is BAXQPANSHNEZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4S/c19-18(20)14-4-2-13(3-5-14)12-23(21,22)16-6-1-9-17-10-7-15-8-11-17/h2-5,15-16H,1,6-12H2.
What are the key properties of 1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide?
1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide has a molecular weight of 342.42 g/mol, XLogP of 0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide is sourced from PubChem (CID 119994415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).