N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide

C13H20N4O6S2 — CID 110345320

IUPACN-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide
SMILESCN1CCN(S(=O)(=O)CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H20N4O6S2/c1-15-6-8-16(9-7-15)24(20,21)10-5-14-25(22,23)13-4-2-3-12(11-13)17(18)19/h2-4,11,14H,5-10H2,1H3
InChIKeyJXTHEXMNHQUGPO-UHFFFAOYSA-N
MW392.46 g/mol
LogP-0.55
Rot. Bonds7

About N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide

N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide (PubChem CID 110345320) has the molecular formula C13H20N4O6S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide
PubChem CID110345320
Molecular FormulaC13H20N4O6S2
Molecular Weight392.46 g/mol
Exact Mass392.08
IUPAC NameN-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide
SMILESCN1CCN(S(=O)(=O)CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H20N4O6S2/c1-15-6-8-16(9-7-15)24(20,21)10-5-14-25(22,23)13-4-2-3-12(11-13)17(18)19/h2-4,11,14H,5-10H2,1H3
InChIKeyJXTHEXMNHQUGPO-UHFFFAOYSA-N
XLogP-0.55
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
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 N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-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
3-chloro-4-methyl-N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]benzenesulfonamide
CID 110345304
N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-3-nitrobenzenesulfonamide
CID 16890717
N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 2966976
3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721155
3-nitro-N-octylbenzenesulfonamide
CID 19681347
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 18564974
N',2,2,3,3-pentamethyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]azetidine-1-carboximidamide
CID 109452697
4-methylsulfonyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzamide
CID 55542230
N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65112756
3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide
CID 2966893
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2952489

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide (CID 110345320) is N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide is CN1CCN(S(=O)(=O)CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide?
The InChIKey is JXTHEXMNHQUGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O6S2/c1-15-6-8-16(9-7-15)24(20,21)10-5-14-25(22,23)13-4-2-3-12(11-13)17(18)19/h2-4,11,14H,5-10H2,1H3.
What are the key properties of N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide?
N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide has a molecular weight of 392.46 g/mol, XLogP of -0.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110345320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).