3-amino-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide

C12H18N4O4S — CID 115993380

IUPAC3-amino-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2cccc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H18N4O4S/c1-15-7-5-9(6-8-15)14-21(19,20)11-4-2-3-10(13)12(11)16(17)18/h2-4,9,14H,5-8,13H2,1H3
InChIKeyZJFRGMDSCAVMPX-UHFFFAOYSA-N
MW314.37 g/mol
LogP0.55
Rot. Bonds4

About 3-amino-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide

3-amino-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide (PubChem CID 115993380) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-amino-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
PubChem CID115993380
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name3-amino-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2cccc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H18N4O4S/c1-15-7-5-9(6-8-15)14-21(19,20)11-4-2-3-10(13)12(11)16(17)18/h2-4,9,14H,5-8,13H2,1H3
InChIKeyZJFRGMDSCAVMPX-UHFFFAOYSA-N
XLogP0.55
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-amino-N-(1-methylpiperidin-4-yl)-2-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

3-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzenesulfonamide
CID 115993737
2-cyano-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 43215397
N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 22772515
5-bromo-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
CID 61016123
3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
CID 112675326
3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 115993592
3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide
CID 112675281
3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 115993381
2-amino-4-cyano-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 64900205
3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide
CID 112675309
3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide
CID 115993447
2-nitro-3-pyrrolidin-1-ylsulfonylaniline
CID 112675256

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide (CID 115993380) is 3-amino-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide is CN1CCC(NS(=O)(=O)c2cccc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 3-amino-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide?
The InChIKey is ZJFRGMDSCAVMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-15-7-5-9(6-8-15)14-21(19,20)11-4-2-3-10(13)12(11)16(17)18/h2-4,9,14H,5-8,13H2,1H3.
What are the key properties of 3-amino-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide?
3-amino-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide has a molecular weight of 314.37 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).