N-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanamide

C17H15N3O6S — CID 15994133

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanamide
SMILESO=C(CCS(=O)(=O)c1cccc2nonc12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O6S/c21-16(18-9-11-4-5-13-14(8-11)25-10-24-13)6-7-27(22,23)15-3-1-2-12-17(15)20-26-19-12/h1-5,8H,6-7,9-10H2,(H,18,21)
InChIKeyLVQCRSUUHVUQHE-UHFFFAOYSA-N
MW389.39 g/mol
LogP1.43
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanamide (PubChem CID 15994133) has the molecular formula C17H15N3O6S and a molecular weight of 389.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanamide
PubChem CID15994133
Molecular FormulaC17H15N3O6S
Molecular Weight389.39 g/mol
Exact Mass389.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanamide
SMILESO=C(CCS(=O)(=O)c1cccc2nonc12)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O6S/c21-16(18-9-11-4-5-13-14(8-11)25-10-24-13)6-7-27(22,23)15-3-1-2-12-17(15)20-26-19-12/h1-5,8H,6-7,9-10H2,(H,18,21)
InChIKeyLVQCRSUUHVUQHE-UHFFFAOYSA-N
XLogP1.43
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonylpropanamide
CID 22422237
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylphenyl)methylsulfonyl]propanamide
CID 3242314
N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(3,4-dimethyl-1,2-oxazol-5-yl)-2-methoxyphenyl]sulfonylpropanamide
CID 53059996
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
N-(1,3-benzodioxol-5-ylmethyl)-3-(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonylpropanamide
CID 23250885
N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylpropanamide
CID 9112024
N-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanamide
CID 3238528
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855028
N-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109022575
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-sulfamoylphenyl)propanamide
CID 24539703
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanamide (CID 15994133) is N-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanamide is O=C(CCS(=O)(=O)c1cccc2nonc12)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanamide?
The InChIKey is LVQCRSUUHVUQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6S/c21-16(18-9-11-4-5-13-14(8-11)25-10-24-13)6-7-27(22,23)15-3-1-2-12-17(15)20-26-19-12/h1-5,8H,6-7,9-10H2,(H,18,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanamide has a molecular weight of 389.39 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanamide is sourced from PubChem (CID 15994133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).