[2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

C22H26N2O7S — CID 34320492

IUPAC[2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESCCCCCNC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26N2O7S/c1-2-3-6-11-23-21(25)15-31-22(26)17-7-4-5-8-18(17)24-32(27,28)16-9-10-19-20(14-16)30-13-12-29-19/h4-5,7-10,14,24H,2-3,6,11-13,15H2,1H3,(H,23,25)
InChIKeyBVYWTVODFFDOIO-UHFFFAOYSA-N
MW462.52 g/mol
LogP2.72
Rot. Bonds10

About [2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate

[2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (PubChem CID 34320492) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is [2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
PubChem CID34320492
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name[2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESCCCCCNC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26N2O7S/c1-2-3-6-11-23-21(25)15-31-22(26)17-7-4-5-8-18(17)24-32(27,28)16-9-10-19-20(14-16)30-13-12-29-19/h4-5,7-10,14,24H,2-3,6,11-13,15H2,1H3,(H,23,25)
InChIKeyBVYWTVODFFDOIO-UHFFFAOYSA-N
XLogP2.72
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(butylamino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7740464
(3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 35516996
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]benzoate
CID 2508682
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 4023259
N-butan-2-yl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 2948118
[3-(ethoxycarbonylamino)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 55615577
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-hexylpropanamide
CID 31836506
N-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 17200397
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 41408334
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 26549468

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The IUPAC name of [2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (CID 34320492) is [2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The canonical SMILES for [2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is CCCCCNC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The InChIKey is BVYWTVODFFDOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-2-3-6-11-23-21(25)15-31-22(26)17-7-4-5-8-18(17)24-32(27,28)16-9-10-19-20(14-16)30-13-12-29-19/h4-5,7-10,14,24H,2-3,6,11-13,15H2,1H3,(H,23,25).
What are the key properties of [2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
[2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate has a molecular weight of 462.52 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is sourced from PubChem (CID 34320492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).