[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

C17H16N2O7S — CID 9320921

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H16N2O7S/c1-18-27(22,23)13-4-2-3-11(7-13)17(21)24-9-16(20)19-12-5-6-14-15(8-12)26-10-25-14/h2-8,18H,9-10H2,1H3,(H,19,20)
InChIKeyUDPKHLAKXCUJRT-UHFFFAOYSA-N
MW392.39 g/mol
LogP1.12
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 9320921) has the molecular formula C17H16N2O7S and a molecular weight of 392.39 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID9320921
Molecular FormulaC17H16N2O7S
Molecular Weight392.39 g/mol
Exact Mass392.07
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H16N2O7S/c1-18-27(22,23)13-4-2-3-11(7-13)17(21)24-9-16(20)19-12-5-6-14-15(8-12)26-10-25-14/h2-8,18H,9-10H2,1H3,(H,19,20)
InChIKeyUDPKHLAKXCUJRT-UHFFFAOYSA-N
XLogP1.12
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607600
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2358543
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 2581774
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607747
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753188
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518258
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607717
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607644
3-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 110606353
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 4857585

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 9320921) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is UDPKHLAKXCUJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7S/c1-18-27(22,23)13-4-2-3-11(7-13)17(21)24-9-16(20)19-12-5-6-14-15(8-12)26-10-25-14/h2-8,18H,9-10H2,1H3,(H,19,20).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 392.39 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 9320921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).