[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate

C18H17ClN2O7S — CID 16537956

IUPAC[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17ClN2O7S/c1-10(17(22)21-8-11-2-5-14-15(6-11)27-9-26-14)28-18(23)12-3-4-13(19)16(7-12)29(20,24)25/h2-7,10H,8-9H2,1H3,(H,21,22)(H2,20,24,25)
InChIKeyFSEWLKWPGWFZIO-UHFFFAOYSA-N
MW440.86 g/mol
LogP1.58
Rot. Bonds6

About [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate (PubChem CID 16537956) has the molecular formula C18H17ClN2O7S and a molecular weight of 440.86 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
PubChem CID16537956
Molecular FormulaC18H17ClN2O7S
Molecular Weight440.86 g/mol
Exact Mass440.04
IUPAC Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17ClN2O7S/c1-10(17(22)21-8-11-2-5-14-15(6-11)27-9-26-14)28-18(23)12-3-4-13(19)16(7-12)29(20,24)25/h2-7,10H,8-9H2,1H3,(H,21,22)(H2,20,24,25)
InChIKeyFSEWLKWPGWFZIO-UHFFFAOYSA-N
XLogP1.58
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-3-sulfamoylbenzamide
CID 9314668
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 2629706
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514621
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 5127650
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 42901793
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4233305
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985784
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985779
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 3993953

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate (CID 16537956) is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate is CC(OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
The InChIKey is FSEWLKWPGWFZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O7S/c1-10(17(22)21-8-11-2-5-14-15(6-11)27-9-26-14)28-18(23)12-3-4-13(19)16(7-12)29(20,24)25/h2-7,10H,8-9H2,1H3,(H,21,22)(H2,20,24,25).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate?
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate has a molecular weight of 440.86 g/mol, XLogP of 1.58, 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-ylmethylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 16537956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).