2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide

C25H32N2O5S2 — CID 30252112

IUPAC2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide
SMILESO=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCCSC1CCCCC1
InChIInChI=1S/C25H32N2O5S2/c28-25(26-14-7-17-33-21-8-3-1-4-9-21)19-27(34(29,30)22-10-5-2-6-11-22)20-12-13-23-24(18-20)32-16-15-31-23/h2,5-6,10-13,18,21H,1,3-4,7-9,14-17,19H2,(H,26,28)
InChIKeyIVKMZBRVMLTACV-UHFFFAOYSA-N
MW504.67 g/mol
LogP4.23
Rot. Bonds10

About 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide

2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide (PubChem CID 30252112) has the molecular formula C25H32N2O5S2 and a molecular weight of 504.67 g/mol. Its IUPAC name is 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide
PubChem CID30252112
Molecular FormulaC25H32N2O5S2
Molecular Weight504.67 g/mol
Exact Mass504.18
IUPAC Name2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide
SMILESO=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCCSC1CCCCC1
InChIInChI=1S/C25H32N2O5S2/c28-25(26-14-7-17-33-21-8-3-1-4-9-21)19-27(34(29,30)22-10-5-2-6-11-22)20-12-13-23-24(18-20)32-16-15-31-23/h2,5-6,10-13,18,21H,1,3-4,7-9,14-17,19H2,(H,26,28)
InChIKeyIVKMZBRVMLTACV-UHFFFAOYSA-N
XLogP4.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 54.23
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-chloroanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30200870
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30202134
N-(2-cyclohexylsulfanylethyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
CID 30267049
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-(2-cyclohexylsulfanylethyl)acetamide
CID 126029711
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126196981
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126195643
N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 30227424
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(3-cyclohexylsulfanylpropyl)acetamide
CID 30204081
N-(3-cyclohexylsulfanylpropyl)-2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetamide
CID 30213324
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[3-(4-ethoxyphenyl)propyl]acetamide
CID 30252150
N-(3-cyclohexylsulfanylpropyl)-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 30219230
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(2-phenylpropyl)acetamide
CID 133229151

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide?
The IUPAC name of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide (CID 30252112) is 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide?
The canonical SMILES for 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide is O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCCCSC1CCCCC1.
What is the InChIKey of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide?
The InChIKey is IVKMZBRVMLTACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S2/c28-25(26-14-7-17-33-21-8-3-1-4-9-21)19-27(34(29,30)22-10-5-2-6-11-22)20-12-13-23-24(18-20)32-16-15-31-23/h2,5-6,10-13,18,21H,1,3-4,7-9,14-17,19H2,(H,26,28).
What are the key properties of 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide?
2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide has a molecular weight of 504.67 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-cyclohexylsulfanylpropyl)acetamide is sourced from PubChem (CID 30252112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).