N,4-dimethyl-N-[[2-(6-methyl-2-pyridinyl)oxiran-2-yl]methyl]benzenesulfonamide

C17H20N2O3S — CID 15008838

IUPACN,4-dimethyl-N-[[2-(6-methyl-2-pyridinyl)oxiran-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC2(c3cccc(C)n3)CO2)cc1
InChIInChI=1S/C17H20N2O3S/c1-13-7-9-15(10-8-13)23(20,21)19(3)11-17(12-22-17)16-6-4-5-14(2)18-16/h4-10H,11-12H2,1-3H3
InChIKeyWTDCQXHWYBSSHL-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.24
Rot. Bonds5

About N,4-dimethyl-N-[[2-(6-methyl-2-pyridinyl)oxiran-2-yl]methyl]benzenesulfonamide

N,4-dimethyl-N-[[2-(6-methyl-2-pyridinyl)oxiran-2-yl]methyl]benzenesulfonamide (PubChem CID 15008838) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is N,4-dimethyl-N-[[2-(6-methyl-2-pyridinyl)oxiran-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-[[2-(6-methyl-2-pyridinyl)oxiran-2-yl]methyl]benzenesulfonamide
PubChem CID15008838
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC NameN,4-dimethyl-N-[[2-(6-methyl-2-pyridinyl)oxiran-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC2(c3cccc(C)n3)CO2)cc1
InChIInChI=1S/C17H20N2O3S/c1-13-7-9-15(10-8-13)23(20,21)19(3)11-17(12-22-17)16-6-4-5-14(2)18-16/h4-10H,11-12H2,1-3H3
InChIKeyWTDCQXHWYBSSHL-UHFFFAOYSA-N
XLogP2.24
TPSA62.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[[2-(6-methyl-2-pyridinyl)oxiran-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-[[2-(6-methyl-2-pyridinyl)oxiran-2-yl]methyl]benzenesulfonamide (CID 15008838) is N,4-dimethyl-N-[[2-(6-methyl-2-pyridinyl)oxiran-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-[[2-(6-methyl-2-pyridinyl)oxiran-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-[[2-(6-methyl-2-pyridinyl)oxiran-2-yl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CC2(c3cccc(C)n3)CO2)cc1.
What is the InChIKey of N,4-dimethyl-N-[[2-(6-methyl-2-pyridinyl)oxiran-2-yl]methyl]benzenesulfonamide?
The InChIKey is WTDCQXHWYBSSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-13-7-9-15(10-8-13)23(20,21)19(3)11-17(12-22-17)16-6-4-5-14(2)18-16/h4-10H,11-12H2,1-3H3.
What are the key properties of N,4-dimethyl-N-[[2-(6-methyl-2-pyridinyl)oxiran-2-yl]methyl]benzenesulfonamide?
N,4-dimethyl-N-[[2-(6-methyl-2-pyridinyl)oxiran-2-yl]methyl]benzenesulfonamide has a molecular weight of 332.43 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[[2-(6-methyl-2-pyridinyl)oxiran-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 15008838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).