[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate

C21H21ClN2O7S — CID 16558786

IUPAC[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)ccc1Cl
InChIInChI=1S/C21H21ClN2O7S/c22-15-6-4-13(10-18(15)32(23,27)28)20(26)29-12-19(25)24-14-5-7-16-17(11-14)31-21(30-16)8-2-1-3-9-21/h4-7,10-11H,1-3,8-9,12H2,(H,24,25)(H2,23,27,28)
InChIKeyCNXGPTPRAXAQHS-UHFFFAOYSA-N
MW480.93 g/mol
LogP3.21
Rot. Bonds5

About [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate

[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 16558786) has the molecular formula C21H21ClN2O7S and a molecular weight of 480.93 g/mol. Its IUPAC name is [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate
PubChem CID16558786
Molecular FormulaC21H21ClN2O7S
Molecular Weight480.93 g/mol
Exact Mass480.08
IUPAC Name[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)ccc1Cl
InChIInChI=1S/C21H21ClN2O7S/c22-15-6-4-13(10-18(15)32(23,27)28)20(26)29-12-19(25)24-14-5-7-16-17(11-14)31-21(30-16)8-2-1-3-9-21/h4-7,10-11H,1-3,8-9,12H2,(H,24,25)(H2,23,27,28)
InChIKeyCNXGPTPRAXAQHS-UHFFFAOYSA-N
XLogP3.21
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate with MolForge

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Related Compounds

[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-chloropyridine-4-carboxylate
CID 33240471
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-hydroxy-4-methylbenzoate
CID 33282498
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615177
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2,4-dihydroxybenzoate
CID 7522782
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 1H-pyrrole-2-carboxylate
CID 8550641
2-(2,4-dichlorophenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 7516874
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 55367935
cis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7518755
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 78785716
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568901
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2565326
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 5-fluoro-2-methylbenzoate
CID 37237440

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate (CID 16558786) is [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate is NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)ccc1Cl.
What is the InChIKey of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is CNXGPTPRAXAQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O7S/c22-15-6-4-13(10-18(15)32(23,27)28)20(26)29-12-19(25)24-14-5-7-16-17(11-14)31-21(30-16)8-2-1-3-9-21/h4-7,10-11H,1-3,8-9,12H2,(H,24,25)(H2,23,27,28).
What are the key properties of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate?
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 480.93 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 16558786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).