2-methyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide

C15H23N3O4S — CID 119994087

IUPAC2-methyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
SMILESCCCN(C1CCNCC1)S(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4S/c1-3-11-17(13-7-9-16-10-8-13)23(21,22)15-12(2)5-4-6-14(15)18(19)20/h4-6,13,16H,3,7-11H2,1-2H3
InChIKeyAWISFBKOUSJSAB-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.06
Rot. Bonds6

About 2-methyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide

2-methyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide (PubChem CID 119994087) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-methyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
PubChem CID119994087
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name2-methyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
SMILESCCCN(C1CCNCC1)S(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4S/c1-3-11-17(13-7-9-16-10-8-13)23(21,22)15-12(2)5-4-6-14(15)18(19)20/h4-6,13,16H,3,7-11H2,1-2H3
InChIKeyAWISFBKOUSJSAB-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

2,3-dimethyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119994131
2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119993938
5-chloro-2-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994172
4-methoxy-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994139
7-nitro-N-piperidin-4-yl-N-propyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 119993806
2-chloro-6-fluoro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 120712673
4-N-piperidin-4-yl-4-N-propylbenzene-1,4-disulfonamide
CID 175760574
2,3-dichloro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 60806599
3-bromo-2-methyl-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994194
2-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976314
N-butyl-N-(2-hydroxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61448426
N,2-dimethyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965866

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide?
The IUPAC name of 2-methyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide (CID 119994087) is 2-methyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide.
What is the SMILES notation for 2-methyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide?
The canonical SMILES for 2-methyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide is CCCN(C1CCNCC1)S(=O)(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide?
The InChIKey is AWISFBKOUSJSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-3-11-17(13-7-9-16-10-8-13)23(21,22)15-12(2)5-4-6-14(15)18(19)20/h4-6,13,16H,3,7-11H2,1-2H3.
What are the key properties of 2-methyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide?
2-methyl-6-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-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide is sourced from PubChem (CID 119994087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).