2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide

C12H16ClN3O4S — CID 43606930

IUPAC2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide
SMILESCN(C1CCNCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H16ClN3O4S/c1-15(9-4-6-14-7-5-9)21(19,20)12-3-2-10(16(17)18)8-11(12)13/h2-3,8-9,14H,4-7H2,1H3
InChIKeyJLKBXPYQDYFGPM-UHFFFAOYSA-N
MW333.80 g/mol
LogP1.62
Rot. Bonds4

About 2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide

2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 43606930) has the molecular formula C12H16ClN3O4S and a molecular weight of 333.80 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide
PubChem CID43606930
Molecular FormulaC12H16ClN3O4S
Molecular Weight333.80 g/mol
Exact Mass333.06
IUPAC Name2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide
SMILESCN(C1CCNCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H16ClN3O4S/c1-15(9-4-6-14-7-5-9)21(19,20)12-3-2-10(16(17)18)8-11(12)13/h2-3,8-9,14H,4-7H2,1H3
InChIKeyJLKBXPYQDYFGPM-UHFFFAOYSA-N
XLogP1.62
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 51.62
H-Bond Donors ≤ 51
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

4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965865
2-fluoro-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63297857
N,2-dimethyl-5-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119978596
2-chloro-N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607127
N-(azetidin-3-yl)-2-chloro-4-nitro-N-propylbenzenesulfonamide
CID 66216474
2-chloro-N-methyl-5-nitro-N-piperidin-4-ylbenzamide
CID 43602219
N-cyclopentyl-2-hydrazinyl-N-methyl-4-nitrobenzenesulfonamide
CID 43267398
N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine
CID 104974321
N,3-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119966044
N,2-dimethyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965866
1-(2-chloro-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963349
N-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzenesulfonamide
CID 66185246

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide (CID 43606930) is 2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide is CN(C1CCNCC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide?
The InChIKey is JLKBXPYQDYFGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S/c1-15(9-4-6-14-7-5-9)21(19,20)12-3-2-10(16(17)18)8-11(12)13/h2-3,8-9,14H,4-7H2,1H3.
What are the key properties of 2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide?
2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 333.80 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 43606930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).