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

C13H21NO2S2 — CID 2288073

IUPACN-(2-tert-butylsulfanylethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1
InChIInChI=1S/C13H21NO2S2/c1-11-5-7-12(8-6-11)18(15,16)14-9-10-17-13(2,3)4/h5-8,14H,9-10H2,1-4H3
InChIKeyNMYDESCEGMOQEH-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.81
Rot. Bonds5

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

N-(2-tert-butylsulfanylethyl)-4-methylbenzenesulfonamide (PubChem CID 2288073) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-4-methylbenzenesulfonamide
PubChem CID2288073
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC NameN-(2-tert-butylsulfanylethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1
InChIInChI=1S/C13H21NO2S2/c1-11-5-7-12(8-6-11)18(15,16)14-9-10-17-13(2,3)4/h5-8,14H,9-10H2,1-4H3
InChIKeyNMYDESCEGMOQEH-UHFFFAOYSA-N
XLogP2.81
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-4-methylbenzenesulfonamide (CID 2288073) is N-(2-tert-butylsulfanylethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCSC(C)(C)C)cc1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-4-methylbenzenesulfonamide?
The InChIKey is NMYDESCEGMOQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-11-5-7-12(8-6-11)18(15,16)14-9-10-17-13(2,3)4/h5-8,14H,9-10H2,1-4H3.
What are the key properties of N-(2-tert-butylsulfanylethyl)-4-methylbenzenesulfonamide?
N-(2-tert-butylsulfanylethyl)-4-methylbenzenesulfonamide has a molecular weight of 287.45 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 2288073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).