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

C12H18FNO2S2 — CID 2280229

IUPACN-(2-tert-butylsulfanylethyl)-4-fluorobenzenesulfonamide
SMILESCC(C)(C)SCCNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H18FNO2S2/c1-12(2,3)17-9-8-14-18(15,16)11-6-4-10(13)5-7-11/h4-7,14H,8-9H2,1-3H3
InChIKeyICJTYTMLPPEBMG-UHFFFAOYSA-N
MW291.41 g/mol
LogP2.64
Rot. Bonds5

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

N-(2-tert-butylsulfanylethyl)-4-fluorobenzenesulfonamide (PubChem CID 2280229) has the molecular formula C12H18FNO2S2 and a molecular weight of 291.41 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-4-fluorobenzenesulfonamide
PubChem CID2280229
Molecular FormulaC12H18FNO2S2
Molecular Weight291.41 g/mol
Exact Mass291.08
IUPAC NameN-(2-tert-butylsulfanylethyl)-4-fluorobenzenesulfonamide
SMILESCC(C)(C)SCCNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H18FNO2S2/c1-12(2,3)17-9-8-14-18(15,16)11-6-4-10(13)5-7-11/h4-7,14H,8-9H2,1-3H3
InChIKeyICJTYTMLPPEBMG-UHFFFAOYSA-N
XLogP2.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.64
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-fluorobenzenesulfonamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-4-fluorobenzenesulfonamide (CID 2280229) is N-(2-tert-butylsulfanylethyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-4-fluorobenzenesulfonamide is CC(C)(C)SCCNS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-4-fluorobenzenesulfonamide?
The InChIKey is ICJTYTMLPPEBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S2/c1-12(2,3)17-9-8-14-18(15,16)11-6-4-10(13)5-7-11/h4-7,14H,8-9H2,1-3H3.
What are the key properties of N-(2-tert-butylsulfanylethyl)-4-fluorobenzenesulfonamide?
N-(2-tert-butylsulfanylethyl)-4-fluorobenzenesulfonamide has a molecular weight of 291.41 g/mol, XLogP of 2.64, 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-fluorobenzenesulfonamide is sourced from PubChem (CID 2280229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).