N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide

C12H17N3O4S — CID 22772515

IUPACN-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H17N3O4S/c1-14-8-6-10(7-9-14)13-20(18,19)12-4-2-11(3-5-12)15(16)17/h2-5,10,13H,6-9H2,1H3
InChIKeyWDOAXMYPLWCERD-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.97
Rot. Bonds4

About N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide

N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide (PubChem CID 22772515) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
PubChem CID22772515
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H17N3O4S/c1-14-8-6-10(7-9-14)13-20(18,19)12-4-2-11(3-5-12)15(16)17/h2-5,10,13H,6-9H2,1H3
InChIKeyWDOAXMYPLWCERD-UHFFFAOYSA-N
XLogP0.97
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1-methylpiperidin-4-yl)-4-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-(1-benzylpiperidin-4-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 46823353
N-(azocan-5-yl)-4-nitrobenzenesulfonamide
CID 165494154
4-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685610
N-[1-(4-methoxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
CID 108563476
4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide
CID 108564334
N-(1-methylpiperidin-4-yl)-4-propan-2-yloxybenzenesulfonamide
CID 110736348
N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
CID 108567239
5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
CID 61016123
4-nitro-N-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 108566649
N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
CID 108567195
3-amino-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
CID 115993380
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide (CID 22772515) is N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide is CN1CCC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide?
The InChIKey is WDOAXMYPLWCERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-14-8-6-10(7-9-14)13-20(18,19)12-4-2-11(3-5-12)15(16)17/h2-5,10,13H,6-9H2,1H3.
What are the key properties of N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide?
N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide has a molecular weight of 299.35 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 22772515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).