N-(3-cyclohexyloxypropyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide

C25H31FN2O6S — CID 30301452

IUPACN-(3-cyclohexyloxypropyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
SMILESO=C(CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCCOC1CCCCC1
InChIInChI=1S/C25H31FN2O6S/c26-19-6-4-7-20(16-19)28(18-25(29)27-12-5-13-32-21-8-2-1-3-9-21)35(30,31)22-10-11-23-24(17-22)34-15-14-33-23/h4,6-7,10-11,16-17,21H,1-3,5,8-9,12-15,18H2,(H,27,29)
InChIKeyZPMBHICCXATAJY-UHFFFAOYSA-N
MW506.60 g/mol
LogP3.65
Rot. Bonds10

About N-(3-cyclohexyloxypropyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide

N-(3-cyclohexyloxypropyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide (PubChem CID 30301452) has the molecular formula C25H31FN2O6S and a molecular weight of 506.60 g/mol. Its IUPAC name is N-(3-cyclohexyloxypropyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide.

Molecular Properties

Compound NameN-(3-cyclohexyloxypropyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
PubChem CID30301452
Molecular FormulaC25H31FN2O6S
Molecular Weight506.60 g/mol
Exact Mass506.19
IUPAC NameN-(3-cyclohexyloxypropyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
SMILESO=C(CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCCOC1CCCCC1
InChIInChI=1S/C25H31FN2O6S/c26-19-6-4-7-20(16-19)28(18-25(29)27-12-5-13-32-21-8-2-1-3-9-21)35(30,31)22-10-11-23-24(17-22)34-15-14-33-23/h4,6-7,10-11,16-17,21H,1-3,5,8-9,12-15,18H2,(H,27,29)
InChIKeyZPMBHICCXATAJY-UHFFFAOYSA-N
XLogP3.65
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.65
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

N-(2-cyclohexylsulfanylethyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide
CID 30267049
N-(3-cyclopentyloxypropyl)-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 30243973
N-(3-cyclopentyloxypropyl)-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 30249072
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-(2-phenylethyl)acetamide
CID 30257296
2-[N-(benzenesulfonyl)anilino]-N-(3-cyclopentyloxypropyl)acetamide
CID 30174135
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-cyclohexyloxypropyl)acetamide
CID 30213850
2-[N-(benzenesulfonyl)-3-methylanilino]-N-(3-cyclopentyloxypropyl)acetamide
CID 30174863
N-(3-cyclopentyloxypropyl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 30215284
N-(3-cyclopentyloxypropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 30244473
N-(3-cyclopentyloxypropyl)-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 30227480
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(3-cyclopentyloxypropyl)acetamide
CID 30253559
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 30272543

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexyloxypropyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide?
The IUPAC name of N-(3-cyclohexyloxypropyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide (CID 30301452) is N-(3-cyclohexyloxypropyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide.
What is the SMILES notation for N-(3-cyclohexyloxypropyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide?
The canonical SMILES for N-(3-cyclohexyloxypropyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide is O=C(CN(c1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCCCOC1CCCCC1.
What is the InChIKey of N-(3-cyclohexyloxypropyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide?
The InChIKey is ZPMBHICCXATAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O6S/c26-19-6-4-7-20(16-19)28(18-25(29)27-12-5-13-32-21-8-2-1-3-9-21)35(30,31)22-10-11-23-24(17-22)34-15-14-33-23/h4,6-7,10-11,16-17,21H,1-3,5,8-9,12-15,18H2,(H,27,29).
What are the key properties of N-(3-cyclohexyloxypropyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide?
N-(3-cyclohexyloxypropyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide has a molecular weight of 506.60 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexyloxypropyl)-2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-fluoroanilino]acetamide is sourced from PubChem (CID 30301452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).