N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide

C13H19N3O4S — CID 9283312

IUPACN-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4S/c1-10-5-7-15(8-6-10)12-4-3-11(21(19,20)14-2)9-13(12)16(17)18/h3-4,9-10,14H,5-8H2,1-2H3
InChIKeyJIEJTEGYYQJHAP-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.74
Rot. Bonds4

About N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide

N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide (PubChem CID 9283312) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
PubChem CID9283312
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4S/c1-10-5-7-15(8-6-10)12-4-3-11(21(19,20)14-2)9-13(12)16(17)18/h3-4,9-10,14H,5-8H2,1-2H3
InChIKeyJIEJTEGYYQJHAP-UHFFFAOYSA-N
XLogP1.74
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.74
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-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
4-(azetidin-1-yl)-N-(4-methylcyclohexyl)-3-nitrobenzenesulfonamide
CID 25343713
3-amino-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide
CID 43449076
4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133332385
N-(4-methylcyclohexyl)-3-nitro-4-(1-oxo-1,4-thiazinan-4-yl)benzenesulfonamide
CID 56539534
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133363179
4-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 133406415
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133479469

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide (CID 9283312) is N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide?
The InChIKey is JIEJTEGYYQJHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-10-5-7-15(8-6-10)12-4-3-11(21(19,20)14-2)9-13(12)16(17)18/h3-4,9-10,14H,5-8H2,1-2H3.
What are the key properties of N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide?
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9283312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).