4,5-dimethyl-N-[(3-methylpiperidin-3-yl)methyl]-2-nitrobenzenesulfonamide

C15H23N3O4S — CID 120720759

IUPAC4,5-dimethyl-N-[(3-methylpiperidin-3-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)NCC2(C)CCCNC2)cc1C
InChIInChI=1S/C15H23N3O4S/c1-11-7-13(18(19)20)14(8-12(11)2)23(21,22)17-10-15(3)5-4-6-16-9-15/h7-8,16-17H,4-6,9-10H2,1-3H3
InChIKeyGYFXFRAPVLOLPR-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.88
Rot. Bonds5

About 4,5-dimethyl-N-[(3-methylpiperidin-3-yl)methyl]-2-nitrobenzenesulfonamide

4,5-dimethyl-N-[(3-methylpiperidin-3-yl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 120720759) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 4,5-dimethyl-N-[(3-methylpiperidin-3-yl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4,5-dimethyl-N-[(3-methylpiperidin-3-yl)methyl]-2-nitrobenzenesulfonamide
PubChem CID120720759
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name4,5-dimethyl-N-[(3-methylpiperidin-3-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)NCC2(C)CCCNC2)cc1C
InChIInChI=1S/C15H23N3O4S/c1-11-7-13(18(19)20)14(8-12(11)2)23(21,22)17-10-15(3)5-4-6-16-9-15/h7-8,16-17H,4-6,9-10H2,1-3H3
InChIKeyGYFXFRAPVLOLPR-UHFFFAOYSA-N
XLogP1.88
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-N-[(3-methylpiperidin-3-yl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 4,5-dimethyl-N-[(3-methylpiperidin-3-yl)methyl]-2-nitrobenzenesulfonamide (CID 120720759) is 4,5-dimethyl-N-[(3-methylpiperidin-3-yl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4,5-dimethyl-N-[(3-methylpiperidin-3-yl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 4,5-dimethyl-N-[(3-methylpiperidin-3-yl)methyl]-2-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])c(S(=O)(=O)NCC2(C)CCCNC2)cc1C.
What is the InChIKey of 4,5-dimethyl-N-[(3-methylpiperidin-3-yl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is GYFXFRAPVLOLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-11-7-13(18(19)20)14(8-12(11)2)23(21,22)17-10-15(3)5-4-6-16-9-15/h7-8,16-17H,4-6,9-10H2,1-3H3.
What are the key properties of 4,5-dimethyl-N-[(3-methylpiperidin-3-yl)methyl]-2-nitrobenzenesulfonamide?
4,5-dimethyl-N-[(3-methylpiperidin-3-yl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 341.43 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-N-[(3-methylpiperidin-3-yl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 120720759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).