2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride

C12H18ClN3O4S — CID 119960629

IUPAC2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NC1CCNCC1.Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-9-11(15(16)17)3-2-4-12(9)20(18,19)14-10-5-7-13-8-6-10;/h2-4,10,13-14H,5-8H2,1H3;1H
InChIKeyBFXUPGFKZNMWOK-UHFFFAOYSA-N
MW335.81 g/mol
LogP1.36
Rot. Bonds4

About 2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride

2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride (PubChem CID 119960629) has the molecular formula C12H18ClN3O4S and a molecular weight of 335.81 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
PubChem CID119960629
Molecular FormulaC12H18ClN3O4S
Molecular Weight335.81 g/mol
Exact Mass335.07
IUPAC Name2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NC1CCNCC1.Cl
InChIInChI=1S/C12H17N3O4S.ClH/c1-9-11(15(16)17)3-2-4-12(9)20(18,19)14-10-5-7-13-8-6-10;/h2-4,10,13-14H,5-8H2,1H3;1H
InChIKeyBFXUPGFKZNMWOK-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
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

2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716604
2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 106995714
N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide
CID 43597771
N,2-dimethyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965866
2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
CID 47064853
2-chloro-6-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960582
N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106441017
2-fluoro-6-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 119960637
N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 61016357
3-bromo-4-methyl-5-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960670
2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778853
2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119386306

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of 2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride (CID 119960629) is 2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NC1CCNCC1.Cl.
What is the InChIKey of 2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride?
The InChIKey is BFXUPGFKZNMWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S.ClH/c1-9-11(15(16)17)3-2-4-12(9)20(18,19)14-10-5-7-13-8-6-10;/h2-4,10,13-14H,5-8H2,1H3;1H.
What are the key properties of 2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride?
2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride has a molecular weight of 335.81 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119960629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).