4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide

C17H21NO3S2 — CID 2285451

IUPAC4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSCc2cccc(C)c2)cc1
InChIInChI=1S/C17H21NO3S2/c1-14-4-3-5-15(12-14)13-22-11-10-18-23(19,20)17-8-6-16(21-2)7-9-17/h3-9,12,18H,10-11,13H2,1-2H3
InChIKeyLQEKQJZGRQRBGZ-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.22
Rot. Bonds8

About 4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide

4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide (PubChem CID 2285451) has the molecular formula C17H21NO3S2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide
PubChem CID2285451
Molecular FormulaC17H21NO3S2
Molecular Weight351.49 g/mol
Exact Mass351.10
IUPAC Name4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSCc2cccc(C)c2)cc1
InChIInChI=1S/C17H21NO3S2/c1-14-4-3-5-15(12-14)13-22-11-10-18-23(19,20)17-8-6-16(21-2)7-9-17/h3-9,12,18H,10-11,13H2,1-2H3
InChIKeyLQEKQJZGRQRBGZ-UHFFFAOYSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide (CID 2285451) is 4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCSCc2cccc(C)c2)cc1.
What is the InChIKey of 4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide?
The InChIKey is LQEKQJZGRQRBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S2/c1-14-4-3-5-15(12-14)13-22-11-10-18-23(19,20)17-8-6-16(21-2)7-9-17/h3-9,12,18H,10-11,13H2,1-2H3.
What are the key properties of 4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide?
4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide has a molecular weight of 351.49 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 2285451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).