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

C13H20FNO2S2 — CID 95177267

IUPACN-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCSC(C)(C)C
InChIInChI=1S/C13H20FNO2S2/c1-10-9-11(14)5-6-12(10)19(16,17)15-7-8-18-13(2,3)4/h5-6,9,15H,7-8H2,1-4H3
InChIKeyNNIYULXDSYPTRM-UHFFFAOYSA-N
MW305.44 g/mol
LogP2.94
Rot. Bonds5

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

N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 95177267) has the molecular formula C13H20FNO2S2 and a molecular weight of 305.44 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide
PubChem CID95177267
Molecular FormulaC13H20FNO2S2
Molecular Weight305.44 g/mol
Exact Mass305.09
IUPAC NameN-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCSC(C)(C)C
InChIInChI=1S/C13H20FNO2S2/c1-10-9-11(14)5-6-12(10)19(16,17)15-7-8-18-13(2,3)4/h5-6,9,15H,7-8H2,1-4H3
InChIKeyNNIYULXDSYPTRM-UHFFFAOYSA-N
XLogP2.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.94
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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Related Compounds

N-(2-tert-butylsulfanylethyl)-2,3,4-trifluorobenzenesulfonamide
CID 3682594
4-fluoro-N-(4-iodobutyl)-2-methylbenzenesulfonamide
CID 106846623
4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350
4-fluoro-2-methyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 100690360
N-(6-chlorohexyl)-4-fluoro-2-methylbenzenesulfonamide
CID 114008823
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 100690126
4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 34152190
N-(2-amino-2-ethylbutyl)-4-fluoro-2-methylbenzenesulfonamide;hydrochloride
CID 119990013
4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide
CID 104593925
4-fluoro-2-methyl-N-(2-phenoxyethyl)benzenesulfonamide
CID 35609122
N-(3-azidopropyl)-4-fluoro-2-methylbenzenesulfonamide
CID 61343636
4-fluoro-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102913112

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide (CID 95177267) is N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCCSC(C)(C)C.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is NNIYULXDSYPTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2S2/c1-10-9-11(14)5-6-12(10)19(16,17)15-7-8-18-13(2,3)4/h5-6,9,15H,7-8H2,1-4H3.
What are the key properties of N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide?
N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 305.44 g/mol, XLogP of 2.94, 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-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 95177267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).