N-(2-cyclohexylsulfanylethyl)-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide

C23H29FN2O3S2 — CID 2929553

IUPACN-(2-cyclohexylsulfanylethyl)-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2ccccc2F)cc1
InChIInChI=1S/C23H29FN2O3S2/c1-18-11-13-20(14-12-18)31(28,29)26(22-10-6-5-9-21(22)24)17-23(27)25-15-16-30-19-7-3-2-4-8-19/h5-6,9-14,19H,2-4,7-8,15-17H2,1H3,(H,25,27)
InChIKeyHDZGBYKBASMJIO-UHFFFAOYSA-N
MW464.63 g/mol
LogP4.51
Rot. Bonds9

About N-(2-cyclohexylsulfanylethyl)-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide

N-(2-cyclohexylsulfanylethyl)-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 2929553) has the molecular formula C23H29FN2O3S2 and a molecular weight of 464.63 g/mol. Its IUPAC name is N-(2-cyclohexylsulfanylethyl)-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(2-cyclohexylsulfanylethyl)-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
PubChem CID2929553
Molecular FormulaC23H29FN2O3S2
Molecular Weight464.63 g/mol
Exact Mass464.16
IUPAC NameN-(2-cyclohexylsulfanylethyl)-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2ccccc2F)cc1
InChIInChI=1S/C23H29FN2O3S2/c1-18-11-13-20(14-12-18)31(28,29)26(22-10-6-5-9-21(22)24)17-23(27)25-15-16-30-19-7-3-2-4-8-19/h5-6,9-14,19H,2-4,7-8,15-17H2,1H3,(H,25,27)
InChIKeyHDZGBYKBASMJIO-UHFFFAOYSA-N
XLogP4.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 54.51
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 N-(2-cyclohexylsulfanylethyl)-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(2-cyclohexylsulfanylethyl)-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 2929553) is N-(2-cyclohexylsulfanylethyl)-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(2-cyclohexylsulfanylethyl)-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(2-cyclohexylsulfanylethyl)-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2ccccc2F)cc1.
What is the InChIKey of N-(2-cyclohexylsulfanylethyl)-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is HDZGBYKBASMJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3S2/c1-18-11-13-20(14-12-18)31(28,29)26(22-10-6-5-9-21(22)24)17-23(27)25-15-16-30-19-7-3-2-4-8-19/h5-6,9-14,19H,2-4,7-8,15-17H2,1H3,(H,25,27).
What are the key properties of N-(2-cyclohexylsulfanylethyl)-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide?
N-(2-cyclohexylsulfanylethyl)-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 464.63 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexylsulfanylethyl)-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 2929553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).