2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-cyclohexylsulfanylethyl)acetamide

C22H27FN2O3S2 — CID 2930393

IUPAC2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-cyclohexylsulfanylethyl)acetamide
SMILESO=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCSC1CCCCC1
InChIInChI=1S/C22H27FN2O3S2/c23-18-11-13-19(14-12-18)25(30(27,28)21-9-5-2-6-10-21)17-22(26)24-15-16-29-20-7-3-1-4-8-20/h2,5-6,9-14,20H,1,3-4,7-8,15-17H2,(H,24,26)
InChIKeySINRHXNHUKLBPA-UHFFFAOYSA-N
MW450.60 g/mol
LogP4.20
Rot. Bonds9

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

2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-cyclohexylsulfanylethyl)acetamide (PubChem CID 2930393) has the molecular formula C22H27FN2O3S2 and a molecular weight of 450.60 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-cyclohexylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-cyclohexylsulfanylethyl)acetamide
PubChem CID2930393
Molecular FormulaC22H27FN2O3S2
Molecular Weight450.60 g/mol
Exact Mass450.14
IUPAC Name2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-cyclohexylsulfanylethyl)acetamide
SMILESO=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCSC1CCCCC1
InChIInChI=1S/C22H27FN2O3S2/c23-18-11-13-19(14-12-18)25(30(27,28)21-9-5-2-6-10-21)17-22(26)24-15-16-29-20-7-3-1-4-8-20/h2,5-6,9-14,20H,1,3-4,7-8,15-17H2,(H,24,26)
InChIKeySINRHXNHUKLBPA-UHFFFAOYSA-N
XLogP4.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-cyclohexylsulfanylethyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-cyclohexylsulfanylethyl)acetamide (CID 2930393) is 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-cyclohexylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-cyclohexylsulfanylethyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-cyclohexylsulfanylethyl)acetamide is O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCSC1CCCCC1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-cyclohexylsulfanylethyl)acetamide?
The InChIKey is SINRHXNHUKLBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3S2/c23-18-11-13-19(14-12-18)25(30(27,28)21-9-5-2-6-10-21)17-22(26)24-15-16-29-20-7-3-1-4-8-20/h2,5-6,9-14,20H,1,3-4,7-8,15-17H2,(H,24,26).
What are the key properties of 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-cyclohexylsulfanylethyl)acetamide?
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(2-cyclohexylsulfanylethyl)acetamide has a molecular weight of 450.60 g/mol, XLogP of 4.20, 9 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-cyclohexylsulfanylethyl)acetamide is sourced from PubChem (CID 2930393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).