4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide

C17H21NO4S3 — CID 55904601

IUPAC4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
SMILESCCS(=O)(=O)c1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1
InChIInChI=1S/C17H21NO4S3/c1-3-24(19,20)16-8-10-17(11-9-16)25(21,22)18-12-13-23-15-6-4-14(2)5-7-15/h4-11,18H,3,12-13H2,1-2H3
InChIKeyNYSJWUOLFVXBID-UHFFFAOYSA-N
MW399.56 g/mol
LogP2.86
Rot. Bonds8

About 4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide

4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide (PubChem CID 55904601) has the molecular formula C17H21NO4S3 and a molecular weight of 399.56 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
PubChem CID55904601
Molecular FormulaC17H21NO4S3
Molecular Weight399.56 g/mol
Exact Mass399.06
IUPAC Name4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
SMILESCCS(=O)(=O)c1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1
InChIInChI=1S/C17H21NO4S3/c1-3-24(19,20)16-8-10-17(11-9-16)25(21,22)18-12-13-23-15-6-4-14(2)5-7-15/h4-11,18H,3,12-13H2,1-2H3
InChIKeyNYSJWUOLFVXBID-UHFFFAOYSA-N
XLogP2.86
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.86
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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Related Compounds

4-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 14069626
4-methoxy-3-methyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide
CID 2198100
N-[2-(4-ethylphenyl)sulfanylethyl]-3,4-dimethylbenzenesulfonamide
CID 141168989
N-[4-[4-(methanesulfonamido)phenyl]sulfanylbutyl]-4-methylbenzenesulfonamide
CID 67599725
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
2-[2-fluoro-4-[2-[(4-methylphenyl)sulfonylamino]ethylsulfanyl]phenoxy]acetic acid
CID 10318745
4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]benzenesulfonamide
CID 8801384
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-4-methoxybenzenesulfonamide
CID 31392089
2-[(4-methylphenyl)sulfonylamino]ethyl sulfamate
CID 101414812
4-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 12673073
2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]-N-(2-phenylsulfanylethyl)acetamide
CID 24549475

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide?
The IUPAC name of 4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide (CID 55904601) is 4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide.
What is the SMILES notation for 4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide?
The canonical SMILES for 4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide is CCS(=O)(=O)c1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1.
What is the InChIKey of 4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide?
The InChIKey is NYSJWUOLFVXBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S3/c1-3-24(19,20)16-8-10-17(11-9-16)25(21,22)18-12-13-23-15-6-4-14(2)5-7-15/h4-11,18H,3,12-13H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide?
4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide has a molecular weight of 399.56 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-[2-(4-methylphenyl)sulfanylethyl]benzenesulfonamide is sourced from PubChem (CID 55904601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).