N-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide

C18H23NO2S2 — CID 141168989

IUPACN-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide
SMILESCCc1ccc(SCCNS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H23NO2S2/c1-4-16-6-8-17(9-7-16)22-12-11-19-23(20,21)18-10-5-14(2)15(3)13-18/h5-10,13,19H,4,11-12H2,1-3H3
InChIKeyQRPWGMBMLANQAE-UHFFFAOYSA-N
MW349.52 g/mol
LogP3.94
Rot. Bonds7

About N-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide

N-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 141168989) has the molecular formula C18H23NO2S2 and a molecular weight of 349.52 g/mol. Its IUPAC name is N-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide
PubChem CID141168989
Molecular FormulaC18H23NO2S2
Molecular Weight349.52 g/mol
Exact Mass349.12
IUPAC NameN-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide
SMILESCCc1ccc(SCCNS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C18H23NO2S2/c1-4-16-6-8-17(9-7-16)22-12-11-19-23(20,21)18-10-5-14(2)15(3)13-18/h5-10,13,19H,4,11-12H2,1-3H3
InChIKeyQRPWGMBMLANQAE-UHFFFAOYSA-N
XLogP3.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
CID 2198100
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide
CID 31392089
4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
CID 55904601
methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate
CID 100695565
2-[(3,4-dimethylphenyl)sulfonylamino]ethanesulfonyl chloride
CID 81357871
3-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methylbenzenesulfonamide
CID 39632696
N-(3-methoxypropyl)-3,4-dimethylbenzenesulfonamide
CID 2095776
N-[(4-chlorophenyl)methyl]-3,4-dimethylbenzenesulfonamide
CID 19680628
methyl 2-ethyl-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethylsulfamoyl]benzoate;molecular hydrogen
CID 161044678
N-(2-aminoethyl)-4-ethylbenzenesulfonamide
CID 28753957
N-(2-ethylbutyl)-3,4-dimethylbenzenesulfonamide
CID 84512808

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide (CID 141168989) is N-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide is CCc1ccc(SCCNS(=O)(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is QRPWGMBMLANQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S2/c1-4-16-6-8-17(9-7-16)22-12-11-19-23(20,21)18-10-5-14(2)15(3)13-18/h5-10,13,19H,4,11-12H2,1-3H3.
What are the key properties of N-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide?
N-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 349.52 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 141168989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).