N-(2-tert-butylsulfanylethyl)-4-methylsulfanylbenzenesulfonamide

C13H21NO2S3 — CID 2231398

IUPACN-(2-tert-butylsulfanylethyl)-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1
InChIInChI=1S/C13H21NO2S3/c1-13(2,3)18-10-9-14-19(15,16)12-7-5-11(17-4)6-8-12/h5-8,14H,9-10H2,1-4H3
InChIKeyJSFRTDGXPAHUAX-UHFFFAOYSA-N
MW319.52 g/mol
LogP3.22
Rot. Bonds6

About N-(2-tert-butylsulfanylethyl)-4-methylsulfanylbenzenesulfonamide

N-(2-tert-butylsulfanylethyl)-4-methylsulfanylbenzenesulfonamide (PubChem CID 2231398) has the molecular formula C13H21NO2S3 and a molecular weight of 319.52 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-4-methylsulfanylbenzenesulfonamide
PubChem CID2231398
Molecular FormulaC13H21NO2S3
Molecular Weight319.52 g/mol
Exact Mass319.07
IUPAC NameN-(2-tert-butylsulfanylethyl)-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1
InChIInChI=1S/C13H21NO2S3/c1-13(2,3)18-10-9-14-19(15,16)12-7-5-11(17-4)6-8-12/h5-8,14H,9-10H2,1-4H3
InChIKeyJSFRTDGXPAHUAX-UHFFFAOYSA-N
XLogP3.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.52
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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Related Compounds

N-(2-tert-butylsulfanylethyl)-4-cyanobenzenesulfonamide
CID 2805758
N-(2-tert-butylsulfanylethyl)-4-ethoxybenzenesulfonamide
CID 2197976
4-methylsulfanyl-N-(2-phenylethyl)benzenesulfonamide
CID 961989
N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 2966976
N-(2-tert-butylsulfanylethyl)-2,3,4-trifluorobenzenesulfonamide
CID 3682594
N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide
CID 95177267
4-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 14069626
4-(methylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106430253
4-amino-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 75406437
N-(2-tert-butylsulfanylethyl)-3-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 28566256
4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide
CID 3348054
N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide
CID 6459195

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-4-methylsulfanylbenzenesulfonamide (CID 2231398) is N-(2-tert-butylsulfanylethyl)-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-4-methylsulfanylbenzenesulfonamide is CSc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-4-methylsulfanylbenzenesulfonamide?
The InChIKey is JSFRTDGXPAHUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S3/c1-13(2,3)18-10-9-14-19(15,16)12-7-5-11(17-4)6-8-12/h5-8,14H,9-10H2,1-4H3.
What are the key properties of N-(2-tert-butylsulfanylethyl)-4-methylsulfanylbenzenesulfonamide?
N-(2-tert-butylsulfanylethyl)-4-methylsulfanylbenzenesulfonamide has a molecular weight of 319.52 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 2231398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).