4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide

C17H21NO3S2 — CID 2198100

IUPAC4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1C
InChIInChI=1S/C17H21NO3S2/c1-13-4-6-15(7-5-13)22-11-10-18-23(19,20)16-8-9-17(21-3)14(2)12-16/h4-9,12,18H,10-11H2,1-3H3
InChIKeyCGZLWNGJCZCNDV-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.38
Rot. Bonds7

About 4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide

4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide (PubChem CID 2198100) has the molecular formula C17H21NO3S2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
PubChem CID2198100
Molecular FormulaC17H21NO3S2
Molecular Weight351.49 g/mol
Exact Mass351.10
IUPAC Name4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1C
InChIInChI=1S/C17H21NO3S2/c1-13-4-6-15(7-5-13)22-11-10-18-23(19,20)16-8-9-17(21-3)14(2)12-16/h4-9,12,18H,10-11H2,1-3H3
InChIKeyCGZLWNGJCZCNDV-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.38
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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Related Compounds

N-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide
CID 31392089
N-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide
CID 141168989
4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
CID 55904601
N-[2-(ethylamino)ethyl]-4-methoxy-3-methylbenzenesulfonamide;hydrochloride
CID 119973818
4-methoxy-3-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]benzenesulfonamide
CID 113101166
2-[2-[(4-methoxy-3-methylphenyl)sulfonylamino]ethoxy]acetic acid
CID 79456556
N-[(4-methoxy-3-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 110779808
4-methoxy-N-[2-(4-methoxyphenyl)ethyl]-3-methylbenzenesulfonamide
CID 848320
4-methoxy-3-methyl-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 126126840
methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate
CID 100695565
2-[2-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
CID 10318745
N-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-methylbenzenesulfonamide
CID 113101853

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide (CID 2198100) is 4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1C.
What is the InChIKey of 4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide?
The InChIKey is CGZLWNGJCZCNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S2/c1-13-4-6-15(7-5-13)22-11-10-18-23(19,20)16-8-9-17(21-3)14(2)12-16/h4-9,12,18H,10-11H2,1-3H3.
What are the key properties of 4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide?
4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide has a molecular weight of 351.49 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide is sourced from PubChem (CID 2198100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).