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

C27H31FN2O4S2 — CID 30249470

IUPAC2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCCCSCc2cccc(C)c2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H31FN2O4S2/c1-3-34-25-12-10-24(11-13-25)30(36(32,33)26-14-8-23(28)9-15-26)19-27(31)29-16-5-17-35-20-22-7-4-6-21(2)18-22/h4,6-15,18H,3,5,16-17,19-20H2,1-2H3,(H,29,31)
InChIKeyUORSLRPRYQRVEM-UHFFFAOYSA-N
MW530.69 g/mol
LogP5.17
Rot. Bonds13

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

2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30249470) has the molecular formula C27H31FN2O4S2 and a molecular weight of 530.69 g/mol. Its IUPAC name is 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID30249470
Molecular FormulaC27H31FN2O4S2
Molecular Weight530.69 g/mol
Exact Mass530.17
IUPAC Name2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCCCSCc2cccc(C)c2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H31FN2O4S2/c1-3-34-25-12-10-24(11-13-25)30(36(32,33)26-14-8-23(28)9-15-26)19-27(31)29-16-5-17-35-20-22-7-4-6-21(2)18-22/h4,6-15,18H,3,5,16-17,19-20H2,1-2H3,(H,29,31)
InChIKeyUORSLRPRYQRVEM-UHFFFAOYSA-N
XLogP5.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 55.17
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-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43898977
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43897442
2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174110
N-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 43897203
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30249448
2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30220425
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43892379
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 30250363
N-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132746481
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100554159
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43897443
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43894587

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide (CID 30249470) is 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is CCOc1ccc(N(CC(=O)NCCCSCc2cccc(C)c2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is UORSLRPRYQRVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4S2/c1-3-34-25-12-10-24(11-13-25)30(36(32,33)26-14-8-23(28)9-15-26)19-27(31)29-16-5-17-35-20-22-7-4-6-21(2)18-22/h4,6-15,18H,3,5,16-17,19-20H2,1-2H3,(H,29,31).
What are the key properties of 2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide?
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 530.69 g/mol, XLogP of 5.17, 13 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-[(3-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30249470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).