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

C27H22N2O7S — CID 2362378

IUPAC[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccc2ccccc12
InChIInChI=1S/C27H22N2O7S/c30-26(28-22-11-5-7-18-6-1-2-8-20(18)22)17-36-27(31)21-9-3-4-10-23(21)29-37(32,33)19-12-13-24-25(16-19)35-15-14-34-24/h1-13,16,29H,14-15,17H2,(H,28,30)
InChIKeyHPQGMUQIQQZLIL-UHFFFAOYSA-N
MW518.55 g/mol
LogP4.21
Rot. Bonds7

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

[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (PubChem CID 2362378) has the molecular formula C27H22N2O7S and a molecular weight of 518.55 g/mol. Its IUPAC name is [2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
PubChem CID2362378
Molecular FormulaC27H22N2O7S
Molecular Weight518.55 g/mol
Exact Mass518.11
IUPAC Name[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccc2ccccc12
InChIInChI=1S/C27H22N2O7S/c30-26(28-22-11-5-7-18-6-1-2-8-20(18)22)17-36-27(31)21-9-3-4-10-23(21)29-37(32,33)19-12-13-24-25(16-19)35-15-14-34-24/h1-13,16,29H,14-15,17H2,(H,28,30)
InChIKeyHPQGMUQIQQZLIL-UHFFFAOYSA-N
XLogP4.21
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 3572443
[2-oxo-2-(pentylamino)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 34320492
(3-methoxyphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 35516996
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 4023259
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(2-naphthalen-1-ylacetyl)amino]benzoate
CID 2312808
[3-(ethoxycarbonylamino)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 55615577
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-naphthalen-1-ylacetamide
CID 4235872
N-[2-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1076433
N-[3-(naphthalen-1-ylamino)quinoxalin-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2398648
N-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzamide
CID 17200397
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7372998
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-iodobenzoate
CID 4257120

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate (CID 2362378) is [2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The canonical SMILES for [2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccc2ccccc12.
What is the InChIKey of [2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
The InChIKey is HPQGMUQIQQZLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O7S/c30-26(28-22-11-5-7-18-6-1-2-8-20(18)22)17-36-27(31)21-9-3-4-10-23(21)29-37(32,33)19-12-13-24-25(16-19)35-15-14-34-24/h1-13,16,29H,14-15,17H2,(H,28,30).
What are the key properties of [2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate?
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate has a molecular weight of 518.55 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate is sourced from PubChem (CID 2362378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).