5-tert-butyl-N-ethyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylbenzenesulfonamide

C20H27NO4S3 — CID 142641783

IUPAC5-tert-butyl-N-ethyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(C(C)(C)C)c(SS(=O)(=O)c2ccc(C)cc2)cc1C
InChIInChI=1S/C20H27NO4S3/c1-7-21-27(22,23)19-13-17(20(4,5)6)18(12-15(19)3)26-28(24,25)16-10-8-14(2)9-11-16/h8-13,21H,7H2,1-6H3
InChIKeyZWAPIEITEKYSJV-UHFFFAOYSA-N
MW441.64 g/mol
LogP4.38
Rot. Bonds6

About 5-tert-butyl-N-ethyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylbenzenesulfonamide

5-tert-butyl-N-ethyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylbenzenesulfonamide (PubChem CID 142641783) has the molecular formula C20H27NO4S3 and a molecular weight of 441.64 g/mol. Its IUPAC name is 5-tert-butyl-N-ethyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylbenzenesulfonamide.

Molecular Properties

Compound Name5-tert-butyl-N-ethyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylbenzenesulfonamide
PubChem CID142641783
Molecular FormulaC20H27NO4S3
Molecular Weight441.64 g/mol
Exact Mass441.11
IUPAC Name5-tert-butyl-N-ethyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(C(C)(C)C)c(SS(=O)(=O)c2ccc(C)cc2)cc1C
InChIInChI=1S/C20H27NO4S3/c1-7-21-27(22,23)19-13-17(20(4,5)6)18(12-15(19)3)26-28(24,25)16-10-8-14(2)9-11-16/h8-13,21H,7H2,1-6H3
InChIKeyZWAPIEITEKYSJV-UHFFFAOYSA-N
XLogP4.38
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-ethyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylbenzenesulfonamide?
The IUPAC name of 5-tert-butyl-N-ethyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylbenzenesulfonamide (CID 142641783) is 5-tert-butyl-N-ethyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylbenzenesulfonamide.
What is the SMILES notation for 5-tert-butyl-N-ethyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylbenzenesulfonamide?
The canonical SMILES for 5-tert-butyl-N-ethyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylbenzenesulfonamide is CCNS(=O)(=O)c1cc(C(C)(C)C)c(SS(=O)(=O)c2ccc(C)cc2)cc1C.
What is the InChIKey of 5-tert-butyl-N-ethyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylbenzenesulfonamide?
The InChIKey is ZWAPIEITEKYSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4S3/c1-7-21-27(22,23)19-13-17(20(4,5)6)18(12-15(19)3)26-28(24,25)16-10-8-14(2)9-11-16/h8-13,21H,7H2,1-6H3.
What are the key properties of 5-tert-butyl-N-ethyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylbenzenesulfonamide?
5-tert-butyl-N-ethyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylbenzenesulfonamide has a molecular weight of 441.64 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-ethyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylbenzenesulfonamide is sourced from PubChem (CID 142641783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).