[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate

C20H21NO7S — CID 7753651

IUPAC[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCC(C)N(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H21NO7S/c1-13(2)21(3)29(24,25)16-6-4-5-15(9-16)20(23)26-11-17(22)14-7-8-18-19(10-14)28-12-27-18/h4-10,13H,11-12H2,1-3H3
InChIKeySRZCMFBJXJNRKE-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.48
Rot. Bonds7

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate (PubChem CID 7753651) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
PubChem CID7753651
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Name[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCC(C)N(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H21NO7S/c1-13(2)21(3)29(24,25)16-6-4-5-15(9-16)20(23)26-11-17(22)14-7-8-18-19(10-14)28-12-27-18/h4-10,13H,11-12H2,1-3H3
InChIKeySRZCMFBJXJNRKE-UHFFFAOYSA-N
XLogP2.48
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753639
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753604
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 34879550
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 55499402
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 8705320
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7768017
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 42978536
[2-(methylamino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753650
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7594620
2-benzoyloxyethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 30547919
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9413749
[2-(cyclopentylamino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753771

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate (CID 7753651) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate is CC(C)N(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The InChIKey is SRZCMFBJXJNRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-13(2)21(3)29(24,25)16-6-4-5-15(9-16)20(23)26-11-17(22)14-7-8-18-19(10-14)28-12-27-18/h4-10,13H,11-12H2,1-3H3.
What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate has a molecular weight of 419.46 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 7753651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).