N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-3-nitrobenzenesulfonamide

C20H26N4O4S — CID 16890717

IUPACN-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-3-nitrobenzenesulfonamide
SMILESCN1CCN(c2ccc(CCCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C20H26N4O4S/c1-22-12-14-23(15-13-22)18-9-7-17(8-10-18)4-3-11-21-29(27,28)20-6-2-5-19(16-20)24(25)26/h2,5-10,16,21H,3-4,11-15H2,1H3
InChIKeyOXTDOKDIWAUBLV-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.26
Rot. Bonds8

About N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-3-nitrobenzenesulfonamide

N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-3-nitrobenzenesulfonamide (PubChem CID 16890717) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-3-nitrobenzenesulfonamide
PubChem CID16890717
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC NameN-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-3-nitrobenzenesulfonamide
SMILESCN1CCN(c2ccc(CCCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C20H26N4O4S/c1-22-12-14-23(15-13-22)18-9-7-17(8-10-18)4-3-11-21-29(27,28)20-6-2-5-19(16-20)24(25)26/h2,5-10,16,21H,3-4,11-15H2,1H3
InChIKeyOXTDOKDIWAUBLV-UHFFFAOYSA-N
XLogP2.26
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-3-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

N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzenesulfonamide
CID 16890287
4-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide
CID 16890704
N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide
CID 110345320
3-chloro-4-methoxy-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide
CID 16890745
3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721155
N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16890289
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2952489
3-nitro-N-octylbenzenesulfonamide
CID 19681347
N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16890929
4-fluoro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 16890263
4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride
CID 67014612
2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide
CID 16889747

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-3-nitrobenzenesulfonamide (CID 16890717) is N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-3-nitrobenzenesulfonamide is CN1CCN(c2ccc(CCCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-3-nitrobenzenesulfonamide?
The InChIKey is OXTDOKDIWAUBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-22-12-14-23(15-13-22)18-9-7-17(8-10-18)4-3-11-21-29(27,28)20-6-2-5-19(16-20)24(25)26/h2,5-10,16,21H,3-4,11-15H2,1H3.
What are the key properties of N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-3-nitrobenzenesulfonamide?
N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-3-nitrobenzenesulfonamide has a molecular weight of 418.52 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 16890717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).