2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide

C25H34N2O5S2 — CID 30204081

IUPAC2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NCCCSC2CCCCC2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H34N2O5S2/c1-31-20-14-15-24(32-2)23(18-20)27(34(29,30)22-12-7-4-8-13-22)19-25(28)26-16-9-17-33-21-10-5-3-6-11-21/h4,7-8,12-15,18,21H,3,5-6,9-11,16-17,19H2,1-2H3,(H,26,28)
InChIKeyIELXCDRLMKKGSX-UHFFFAOYSA-N
MW506.69 g/mol
LogP4.47
Rot. Bonds12

About 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide

2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide (PubChem CID 30204081) has the molecular formula C25H34N2O5S2 and a molecular weight of 506.69 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
PubChem CID30204081
Molecular FormulaC25H34N2O5S2
Molecular Weight506.69 g/mol
Exact Mass506.19
IUPAC Name2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
SMILESCOc1ccc(OC)c(N(CC(=O)NCCCSC2CCCCC2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H34N2O5S2/c1-31-20-14-15-24(32-2)23(18-20)27(34(29,30)22-12-7-4-8-13-22)19-25(28)26-16-9-17-33-21-10-5-3-6-11-21/h4,7-8,12-15,18,21H,3,5-6,9-11,16-17,19H2,1-2H3,(H,26,28)
InChIKeyIELXCDRLMKKGSX-UHFFFAOYSA-N
XLogP4.47
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 54.47
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-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30202134
N-(3-cyclohexylsulfanylpropyl)-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30216269
N-(2-cyclohexylsulfanylethyl)-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 2928986
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 30204003
N-(3-cyclohexylsulfanylpropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetamide
CID 30227715
N-(3-cyclohexyloxypropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetamide
CID 43898282
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30200870
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30215375
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-butylacetamide
CID 126136501
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30252112
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-cyclohexylacetamide
CID 1100043
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(3-phenylsulfanylpropyl)acetamide
CID 30206000

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide (CID 30204081) is 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide is COc1ccc(OC)c(N(CC(=O)NCCCSC2CCCCC2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide?
The InChIKey is IELXCDRLMKKGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5S2/c1-31-20-14-15-24(32-2)23(18-20)27(34(29,30)22-12-7-4-8-13-22)19-25(28)26-16-9-17-33-21-10-5-3-6-11-21/h4,7-8,12-15,18,21H,3,5-6,9-11,16-17,19H2,1-2H3,(H,26,28).
What are the key properties of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide?
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide has a molecular weight of 506.69 g/mol, XLogP of 4.47, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide is sourced from PubChem (CID 30204081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).