N-(4-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide

C12H17N3O4S — CID 114696731

IUPACN-(4-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
SMILESCC1(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)CCNCC1
InChIInChI=1S/C12H17N3O4S/c1-12(5-7-13-8-6-12)14-20(18,19)11-4-2-3-10(9-11)15(16)17/h2-4,9,13-14H,5-8H2,1H3
InChIKeyAUFNQMUICIBDEH-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.02
Rot. Bonds4

About N-(4-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide

N-(4-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide (PubChem CID 114696731) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-(4-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
PubChem CID114696731
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-(4-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
SMILESCC1(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)CCNCC1
InChIInChI=1S/C12H17N3O4S/c1-12(5-7-13-8-6-12)14-20(18,19)11-4-2-3-10(9-11)15(16)17/h2-4,9,13-14H,5-8H2,1H3
InChIKeyAUFNQMUICIBDEH-UHFFFAOYSA-N
XLogP1.02
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
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'}

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Related Compounds

N'-methyl-3-nitrobenzenesulfonohydrazide
CID 67127032
silver 3-nitrobenzenesulfonate
CID 139842266
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
N-(4-methylpiperidin-4-yl)-2-(3-nitrophenyl)acetamide
CID 114696422
3-acetyl-N-(3-methylpyrrolidin-3-yl)benzenesulfonamide
CID 107423148
3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694142
3-bromo-N-(1-methylcyclopropyl)benzenesulfonamide
CID 115634617
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
CID 42269725
N-(1-methylcyclopropyl)benzenesulfonamide
CID 67608807
3-[(1-methylcyclopentyl)sulfamoyl]benzenesulfonyl fluoride
CID 114958356
2-chloro-N-(1-methylcyclopropyl)-5-nitrobenzenesulfonamide
CID 113485393
N-(4-methylphenyl)-3-nitrobenzenesulfonamide;hydrate
CID 90481492

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide (CID 114696731) is N-(4-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide is CC1(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)CCNCC1.
What is the InChIKey of N-(4-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide?
The InChIKey is AUFNQMUICIBDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-12(5-7-13-8-6-12)14-20(18,19)11-4-2-3-10(9-11)15(16)17/h2-4,9,13-14H,5-8H2,1H3.
What are the key properties of N-(4-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide?
N-(4-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide has a molecular weight of 299.35 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 114696731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).