2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide

C12H15N3O4S — CID 114694275

IUPAC2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCC1=CCNCC1
InChIInChI=1S/C12H15N3O4S/c16-15(17)11-3-1-2-4-12(11)20(18,19)14-9-10-5-7-13-8-6-10/h1-5,13-14H,6-9H2
InChIKeyYSCJXOBOCPJONA-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.79
Rot. Bonds5

About 2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide

2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide (PubChem CID 114694275) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
PubChem CID114694275
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCC1=CCNCC1
InChIInChI=1S/C12H15N3O4S/c16-15(17)11-3-1-2-4-12(11)20(18,19)14-9-10-5-7-13-8-6-10/h1-5,13-14H,6-9H2
InChIKeyYSCJXOBOCPJONA-UHFFFAOYSA-N
XLogP0.79
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide 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

2-chloro-6-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721321
3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694142
4-methoxy-3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721848
2-chloro-3-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721293
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-[(2-fluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 2578365
N-[2-(cyclohexen-1-yl)ethyl]-2-nitrobenzenesulfonamide
CID 805384
4-bromo-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694326
2-nitro-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897073
2-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 38258386
2-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 141085915
N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 3768703

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide (CID 114694275) is 2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCC1=CCNCC1.
What is the InChIKey of 2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
The InChIKey is YSCJXOBOCPJONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c16-15(17)11-3-1-2-4-12(11)20(18,19)14-9-10-5-7-13-8-6-10/h1-5,13-14H,6-9H2.
What are the key properties of 2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide?
2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide has a molecular weight of 297.34 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 114694275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).