2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide

C26H29FN2O4S2 — CID 30250186

IUPAC2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
SMILESCCOc1ccccc1N(CC(=O)NCCCc1ccc(F)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C26H29FN2O4S2/c1-3-33-25-9-5-4-8-24(25)29(35(31,32)23-16-14-22(34-2)15-17-23)19-26(30)28-18-6-7-20-10-12-21(27)13-11-20/h4-5,8-17H,3,6-7,18-19H2,1-2H3,(H,28,30)
InChIKeyMVUWOLNHXGANBE-UHFFFAOYSA-N
MW516.66 g/mol
LogP4.89
Rot. Bonds12

About 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide

2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide (PubChem CID 30250186) has the molecular formula C26H29FN2O4S2 and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide.

Molecular Properties

Compound Name2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
PubChem CID30250186
Molecular FormulaC26H29FN2O4S2
Molecular Weight516.66 g/mol
Exact Mass516.16
IUPAC Name2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
SMILESCCOc1ccccc1N(CC(=O)NCCCc1ccc(F)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C26H29FN2O4S2/c1-3-33-25-9-5-4-8-24(25)29(35(31,32)23-16-14-22(34-2)15-17-23)19-26(30)28-18-6-7-20-10-12-21(27)13-11-20/h4-5,8-17H,3,6-7,18-19H2,1-2H3,(H,28,30)
InChIKeyMVUWOLNHXGANBE-UHFFFAOYSA-N
XLogP4.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-chlorophenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43898903
N-(4-butylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 4036531
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(2-ethoxyphenyl)methyl]acetamide
CID 46769210
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(2-fluorophenyl)methyl]acetamide
CID 53280241
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-prop-2-enylacetamide
CID 53280295
N-[[4-(diethylamino)phenyl]methyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 100695196
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 2969185
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43898922
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 53280090
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 43898908
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125068186
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 4001099

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide?
The IUPAC name of 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide (CID 30250186) is 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide.
What is the SMILES notation for 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide?
The canonical SMILES for 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide is CCOc1ccccc1N(CC(=O)NCCCc1ccc(F)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide?
The InChIKey is MVUWOLNHXGANBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4S2/c1-3-33-25-9-5-4-8-24(25)29(35(31,32)23-16-14-22(34-2)15-17-23)19-26(30)28-18-6-7-20-10-12-21(27)13-11-20/h4-5,8-17H,3,6-7,18-19H2,1-2H3,(H,28,30).
What are the key properties of 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide?
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide has a molecular weight of 516.66 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide is sourced from PubChem (CID 30250186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).