2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide

C25H26ClFN2O5S2 — CID 43901187

IUPAC2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCSc2ccccc2)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C25H26ClFN2O5S2/c1-33-23-12-10-20(16-24(23)34-2)36(31,32)29(18-9-11-22(27)21(26)15-18)17-25(30)28-13-6-14-35-19-7-4-3-5-8-19/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3,(H,28,30)
InChIKeyJDSBELVPLYPGDN-UHFFFAOYSA-N
MW553.08 g/mol
LogP4.99
Rot. Bonds12

About 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide

2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide (PubChem CID 43901187) has the molecular formula C25H26ClFN2O5S2 and a molecular weight of 553.08 g/mol. Its IUPAC name is 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide
PubChem CID43901187
Molecular FormulaC25H26ClFN2O5S2
Molecular Weight553.08 g/mol
Exact Mass552.10
IUPAC Name2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCSc2ccccc2)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C25H26ClFN2O5S2/c1-33-23-12-10-20(16-24(23)34-2)36(31,32)29(18-9-11-22(27)21(26)15-18)17-25(30)28-13-6-14-35-19-7-4-3-5-8-19/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3,(H,28,30)
InChIKeyJDSBELVPLYPGDN-UHFFFAOYSA-N
XLogP4.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.08
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30215519
N-(2-tert-butylsulfanylethyl)-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 30266645
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30244662
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 43897436
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43899535
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide
CID 30206000
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30215524
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 43899720
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30221096
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 28577306
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30242190
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30245911

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide?
The IUPAC name of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide (CID 43901187) is 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide?
The canonical SMILES for 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCCSc2ccccc2)c2ccc(F)c(Cl)c2)cc1OC.
What is the InChIKey of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide?
The InChIKey is JDSBELVPLYPGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O5S2/c1-33-23-12-10-20(16-24(23)34-2)36(31,32)29(18-9-11-22(27)21(26)15-18)17-25(30)28-13-6-14-35-19-7-4-3-5-8-19/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3,(H,28,30).
What are the key properties of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide?
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide has a molecular weight of 553.08 g/mol, XLogP of 4.99, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide is sourced from PubChem (CID 43901187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).