3,4-dimethoxy-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide

C17H21NO4S2 — CID 2266609

IUPAC3,4-dimethoxy-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1OC
InChIInChI=1S/C17H21NO4S2/c1-13-4-6-14(7-5-13)23-11-10-18-24(19,20)15-8-9-16(21-2)17(12-15)22-3/h4-9,12,18H,10-11H2,1-3H3
InChIKeyWCQJNJOLOSPTAN-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.08
Rot. Bonds8

About 3,4-dimethoxy-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide

3,4-dimethoxy-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide (PubChem CID 2266609) has the molecular formula C17H21NO4S2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
PubChem CID2266609
Molecular FormulaC17H21NO4S2
Molecular Weight367.49 g/mol
Exact Mass367.09
IUPAC Name3,4-dimethoxy-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1OC
InChIInChI=1S/C17H21NO4S2/c1-13-4-6-14(7-5-13)23-11-10-18-24(19,20)15-8-9-16(21-2)17(12-15)22-3/h4-9,12,18H,10-11H2,1-3H3
InChIKeyWCQJNJOLOSPTAN-UHFFFAOYSA-N
XLogP3.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide (CID 2266609) is 3,4-dimethoxy-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide?
The InChIKey is WCQJNJOLOSPTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S2/c1-13-4-6-14(7-5-13)23-11-10-18-24(19,20)15-8-9-16(21-2)17(12-15)22-3/h4-9,12,18H,10-11H2,1-3H3.
What are the key properties of 3,4-dimethoxy-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide?
3,4-dimethoxy-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide has a molecular weight of 367.49 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide is sourced from PubChem (CID 2266609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).