3,4-dimethoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide

C16H19NO4S — CID 745116

IUPAC3,4-dimethoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(C)cc2)cc1OC
InChIInChI=1S/C16H19NO4S/c1-12-4-6-13(7-5-12)11-17-22(18,19)14-8-9-15(20-2)16(10-14)21-3/h4-10,17H,11H2,1-3H3
InChIKeyPETNQCMEQTUYEY-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.49
Rot. Bonds6

About 3,4-dimethoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide

3,4-dimethoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide (PubChem CID 745116) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide
PubChem CID745116
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name3,4-dimethoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(C)cc2)cc1OC
InChIInChI=1S/C16H19NO4S/c1-12-4-6-13(7-5-12)11-17-22(18,19)14-8-9-15(20-2)16(10-14)21-3/h4-10,17H,11H2,1-3H3
InChIKeyPETNQCMEQTUYEY-UHFFFAOYSA-N
XLogP2.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide (CID 745116) is 3,4-dimethoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2ccc(C)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide?
The InChIKey is PETNQCMEQTUYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-12-4-6-13(7-5-12)11-17-22(18,19)14-8-9-15(20-2)16(10-14)21-3/h4-10,17H,11H2,1-3H3.
What are the key properties of 3,4-dimethoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide?
3,4-dimethoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide has a molecular weight of 321.40 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(4-methylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 745116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).