N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride

C12H18ClN3O4S — CID 120726763

IUPACN-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride
SMILESCC1NCCCC1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-9-12(3-2-8-13-9)14-20(18,19)11-6-4-10(5-7-11)15(16)17;/h4-7,9,12-14H,2-3,8H2,1H3;1H
InChIKeyDSKKUGMNYXQJJH-UHFFFAOYSA-N
MW335.81 g/mol
LogP1.44
Rot. Bonds4

About N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride

N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120726763) has the molecular formula C12H18ClN3O4S and a molecular weight of 335.81 g/mol. Its IUPAC name is N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID120726763
Molecular FormulaC12H18ClN3O4S
Molecular Weight335.81 g/mol
Exact Mass335.07
IUPAC NameN-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride
SMILESCC1NCCCC1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-9-12(3-2-8-13-9)14-20(18,19)11-6-4-10(5-7-11)15(16)17;/h4-7,9,12-14H,2-3,8H2,1H3;1H
InChIKeyDSKKUGMNYXQJJH-UHFFFAOYSA-N
XLogP1.44
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 51.44
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-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide
CID 165494158
4-methyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120726682
N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride
CID 120726600
4-fluoro-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 79043193
4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide
CID 114695261
2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide
CID 120726595
4-butan-2-yl-N-(2-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120726766
5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726126
3,4-dimethyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 79044055
3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726621
4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726614
3,4-difluoro-N-[(2S,3S)-2-methylpiperidin-3-yl]benzenesulfonamide
CID 124515718

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride (CID 120726763) is N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride is CC1NCCCC1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is DSKKUGMNYXQJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S.ClH/c1-9-12(3-2-8-13-9)14-20(18,19)11-6-4-10(5-7-11)15(16)17;/h4-7,9,12-14H,2-3,8H2,1H3;1H.
What are the key properties of N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride?
N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 335.81 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120726763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).