[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate

C18H18N2O7S — CID 4267633

IUPAC[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
SMILESCC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O7S/c1-11(17(21)19-13-6-7-15-16(9-13)26-10-25-15)27-18(22)12-4-3-5-14(8-12)20-28(2,23)24/h3-9,11,20H,10H2,1-2H3,(H,19,21)
InChIKeyGQTZSMOGHPNFOJ-UHFFFAOYSA-N
MW406.42 g/mol
LogP1.97
Rot. Bonds6

About [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate (PubChem CID 4267633) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
PubChem CID4267633
Molecular FormulaC18H18N2O7S
Molecular Weight406.42 g/mol
Exact Mass406.08
IUPAC Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
SMILESCC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O7S/c1-11(17(21)19-13-6-7-15-16(9-13)26-10-25-15)27-18(22)12-4-3-5-14(8-12)20-28(2,23)24/h3-9,11,20H,10H2,1-2H3,(H,19,21)
InChIKeyGQTZSMOGHPNFOJ-UHFFFAOYSA-N
XLogP1.97
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate (CID 4267633) is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate is CC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
The InChIKey is GQTZSMOGHPNFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7S/c1-11(17(21)19-13-6-7-15-16(9-13)26-10-25-15)27-18(22)12-4-3-5-14(8-12)20-28(2,23)24/h3-9,11,20H,10H2,1-2H3,(H,19,21).
What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate has a molecular weight of 406.42 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 4267633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).