[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate

C24H28N2O7S — CID 24531461

IUPAC[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)cc1
InChIInChI=1S/C24H28N2O7S/c1-26(2)34(29,30)19-8-6-18(7-9-19)25-22(27)16-33-23(28)24(11-3-4-12-24)17-5-10-20-21(15-17)32-14-13-31-20/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,25,27)
InChIKeyOHSGOBUNVNHMQB-UHFFFAOYSA-N
MW488.56 g/mol
LogP2.70
Rot. Bonds7

About [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate

[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate (PubChem CID 24531461) has the molecular formula C24H28N2O7S and a molecular weight of 488.56 g/mol. Its IUPAC name is [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
PubChem CID24531461
Molecular FormulaC24H28N2O7S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC Name[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)cc1
InChIInChI=1S/C24H28N2O7S/c1-26(2)34(29,30)19-8-6-18(7-9-19)25-22(27)16-33-23(28)24(11-3-4-12-24)17-5-10-20-21(15-17)32-14-13-31-20/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,25,27)
InChIKeyOHSGOBUNVNHMQB-UHFFFAOYSA-N
XLogP2.70
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531543
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531475
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 46649060
[2-oxo-2-(prop-2-ynylamino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531539
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 46790871
[2-(ethylcarbamoylamino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531484
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 55480019
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589028
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 26989650
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 26989522
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531540
(2-morpholin-4-yl-2-oxoethyl) 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 26989506

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The IUPAC name of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate (CID 24531461) is [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate is CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)cc1.
What is the InChIKey of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
The InChIKey is OHSGOBUNVNHMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O7S/c1-26(2)34(29,30)19-8-6-18(7-9-19)25-22(27)16-33-23(28)24(11-3-4-12-24)17-5-10-20-21(15-17)32-14-13-31-20/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,25,27).
What are the key properties of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate?
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate has a molecular weight of 488.56 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 24531461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).