[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

C29H29NO7S — CID 4023259

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C29H29NO7S/c31-26(22-12-10-21(11-13-22)20-6-2-1-3-7-20)19-37-29(32)24-8-4-5-9-25(24)30-38(33,34)23-14-15-27-28(18-23)36-17-16-35-27/h4-5,8-15,18,20,30H,1-3,6-7,16-17,19H2
InChIKeyNATRGIQSRMIDHT-UHFFFAOYSA-N
MW535.62 g/mol
LogP5.35
Rot. Bonds8

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (PubChem CID 4023259) has the molecular formula C29H29NO7S and a molecular weight of 535.62 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
PubChem CID4023259
Molecular FormulaC29H29NO7S
Molecular Weight535.62 g/mol
Exact Mass535.17
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C29H29NO7S/c31-26(22-12-10-21(11-13-22)20-6-2-1-3-7-20)19-37-29(32)24-8-4-5-9-25(24)30-38(33,34)23-14-15-27-28(18-23)36-17-16-35-27/h4-5,8-15,18,20,30H,1-3,6-7,16-17,19H2
InChIKeyNATRGIQSRMIDHT-UHFFFAOYSA-N
XLogP5.35
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate with MolForge

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Related Compounds

[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 3572443
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2362378
[2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 34320492
[2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate
CID 25036126
(3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 35516996
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 4783886
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 41408334
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 16521702
[2-(4-ethylphenyl)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 4588677
[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 3684891
N-[2-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1076433
N-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55543134

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (CID 4023259) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The InChIKey is NATRGIQSRMIDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO7S/c31-26(22-12-10-21(11-13-22)20-6-2-1-3-7-20)19-37-29(32)24-8-4-5-9-25(24)30-38(33,34)23-14-15-27-28(18-23)36-17-16-35-27/h4-5,8-15,18,20,30H,1-3,6-7,16-17,19H2.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate has a molecular weight of 535.62 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is sourced from PubChem (CID 4023259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).