2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide

C15H23N3O4S — CID 119993938

IUPAC2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
SMILESCCCN(C1CCNCC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C15H23N3O4S/c1-3-11-17(13-7-9-16-10-8-13)23(21,22)15-6-4-5-14(12(15)2)18(19)20/h4-6,13,16H,3,7-11H2,1-2H3
InChIKeyIDHHZGFQMOWZCF-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.06
Rot. Bonds6

About 2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide

2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide (PubChem CID 119993938) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
PubChem CID119993938
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
SMILESCCCN(C1CCNCC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C15H23N3O4S/c1-3-11-17(13-7-9-16-10-8-13)23(21,22)15-6-4-5-14(12(15)2)18(19)20/h4-6,13,16H,3,7-11H2,1-2H3
InChIKeyIDHHZGFQMOWZCF-UHFFFAOYSA-N
XLogP2.06
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.06
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

2-methyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119994087
N,2-dimethyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965866
N-cyclopropyl-N-(2-hydroxyethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 43577551
3-bromo-2-methyl-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994194
2,3-dimethyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119994131
5-chloro-2-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994172
7-nitro-N-piperidin-4-yl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 119993806
methyl 2-methyl-3-[piperidin-4-yl(propyl)sulfamoyl]benzoate
CID 119993890
2,3-dichloro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 60806599
4-methoxy-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994139
2-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976314
2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960629

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide?
The IUPAC name of 2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide (CID 119993938) is 2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide.
What is the SMILES notation for 2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide?
The canonical SMILES for 2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide is CCCN(C1CCNCC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide?
The InChIKey is IDHHZGFQMOWZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-3-11-17(13-7-9-16-10-8-13)23(21,22)15-6-4-5-14(12(15)2)18(19)20/h4-6,13,16H,3,7-11H2,1-2H3.
What are the key properties of 2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide?
2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide has a molecular weight of 341.43 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide is sourced from PubChem (CID 119993938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).