4-methyl-N-(4-methylphenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide

C17H19NO3S — CID 3133063

IUPAC4-methyl-N-(4-methylphenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(N(CC2CO2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H19NO3S/c1-13-3-7-15(8-4-13)18(11-16-12-21-16)22(19,20)17-9-5-14(2)6-10-17/h3-10,16H,11-12H2,1-2H3
InChIKeyUTMULNNHXORQRG-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.90
Rot. Bonds5

About 4-methyl-N-(4-methylphenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide

4-methyl-N-(4-methylphenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide (PubChem CID 3133063) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-methyl-N-(4-methylphenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(4-methylphenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide
PubChem CID3133063
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name4-methyl-N-(4-methylphenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(N(CC2CO2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H19NO3S/c1-13-3-7-15(8-4-13)18(11-16-12-21-16)22(19,20)17-9-5-14(2)6-10-17/h3-10,16H,11-12H2,1-2H3
InChIKeyUTMULNNHXORQRG-UHFFFAOYSA-N
XLogP2.90
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-methyl-N-(4-methylphenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(4-methylphenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide (CID 3133063) is 4-methyl-N-(4-methylphenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(4-methylphenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(4-methylphenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide is Cc1ccc(N(CC2CO2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-(4-methylphenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide?
The InChIKey is UTMULNNHXORQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-13-3-7-15(8-4-13)18(11-16-12-21-16)22(19,20)17-9-5-14(2)6-10-17/h3-10,16H,11-12H2,1-2H3.
What are the key properties of 4-methyl-N-(4-methylphenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide?
4-methyl-N-(4-methylphenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide has a molecular weight of 317.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methylphenyl)-N-(oxiran-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 3133063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).