2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-tert-butylsulfanylethyl)acetamide

C20H25FN2O3S2 — CID 2288502

IUPAC2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-tert-butylsulfanylethyl)acetamide
SMILESCC(C)(C)SCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H25FN2O3S2/c1-20(2,3)27-14-13-22-19(24)15-23(17-11-9-16(21)10-12-17)28(25,26)18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3,(H,22,24)
InChIKeyNCNUUNIUKFXMGD-UHFFFAOYSA-N
MW424.56 g/mol
LogP3.67
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-tert-butylsulfanylethyl)acetamide

2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-tert-butylsulfanylethyl)acetamide (PubChem CID 2288502) has the molecular formula C20H25FN2O3S2 and a molecular weight of 424.56 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-tert-butylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-tert-butylsulfanylethyl)acetamide
PubChem CID2288502
Molecular FormulaC20H25FN2O3S2
Molecular Weight424.56 g/mol
Exact Mass424.13
IUPAC Name2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-tert-butylsulfanylethyl)acetamide
SMILESCC(C)(C)SCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H25FN2O3S2/c1-20(2,3)27-14-13-22-19(24)15-23(17-11-9-16(21)10-12-17)28(25,26)18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3,(H,22,24)
InChIKeyNCNUUNIUKFXMGD-UHFFFAOYSA-N
XLogP3.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.67
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

2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30205702
N-(2-tert-butylsulfanylethyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 2286537
2-[N-(benzenesulfonyl)anilino]-N-[2-[[2-[N-(benzenesulfonyl)anilino]acetyl]amino]ethyl]acetamide
CID 21212069
2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 30272225
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 126412122
2-(N-(4-fluorophenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30249007
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 2865069
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43897828
N-(2-tert-butylsulfanylethyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 2286892
2-(N-(4-fluorophenyl)sulfonylanilino)-N-(2-methylpropyl)acetamide
CID 3371561
N-tert-butyl-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 30255712
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(1-phenylethyl)acetamide
CID 2888862

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-tert-butylsulfanylethyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-tert-butylsulfanylethyl)acetamide (CID 2288502) is 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-tert-butylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-tert-butylsulfanylethyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-tert-butylsulfanylethyl)acetamide is CC(C)(C)SCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-tert-butylsulfanylethyl)acetamide?
The InChIKey is NCNUUNIUKFXMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O3S2/c1-20(2,3)27-14-13-22-19(24)15-23(17-11-9-16(21)10-12-17)28(25,26)18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3,(H,22,24).
What are the key properties of 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-tert-butylsulfanylethyl)acetamide?
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-tert-butylsulfanylethyl)acetamide has a molecular weight of 424.56 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-tert-butylsulfanylethyl)acetamide is sourced from PubChem (CID 2288502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).