2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide

C26H29FN2O4S2 — CID 30249448

IUPAC2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCCCSc2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H29FN2O4S2/c1-3-33-23-11-9-22(10-12-23)29(35(31,32)25-15-7-21(27)8-16-25)19-26(30)28-17-4-18-34-24-13-5-20(2)6-14-24/h5-16H,3-4,17-19H2,1-2H3,(H,28,30)
InChIKeyKMQSLRDGWWHQMV-UHFFFAOYSA-N
MW516.66 g/mol
LogP5.03
Rot. Bonds12

About 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide

2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide (PubChem CID 30249448) has the molecular formula C26H29FN2O4S2 and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
PubChem CID30249448
Molecular FormulaC26H29FN2O4S2
Molecular Weight516.66 g/mol
Exact Mass516.16
IUPAC Name2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCCCSc2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H29FN2O4S2/c1-3-33-23-11-9-22(10-12-23)29(35(31,32)25-15-7-21(27)8-16-25)19-26(30)28-17-4-18-34-24-13-5-20(2)6-14-24/h5-16H,3-4,17-19H2,1-2H3,(H,28,30)
InChIKeyKMQSLRDGWWHQMV-UHFFFAOYSA-N
XLogP5.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 55.03
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

2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30203542
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30205702
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 126412122
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51344954
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30228198
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43898977
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 5020790
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-(2-methoxyethyl)acetamide
CID 3380289
N-(3-ethoxypropyl)-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126152032
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(2-methoxyethyl)acetamide
CID 3909572
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30249470
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2287556

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
The IUPAC name of 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide (CID 30249448) is 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide.
What is the SMILES notation for 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
The canonical SMILES for 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide is CCOc1ccc(N(CC(=O)NCCCSc2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
The InChIKey is KMQSLRDGWWHQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4S2/c1-3-33-23-11-9-22(10-12-23)29(35(31,32)25-15-7-21(27)8-16-25)19-26(30)28-17-4-18-34-24-13-5-20(2)6-14-24/h5-16H,3-4,17-19H2,1-2H3,(H,28,30).
What are the key properties of 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide has a molecular weight of 516.66 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide is sourced from PubChem (CID 30249448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).