3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylbutyl)propanamide

C14H19N3O4S — CID 3243241

IUPAC3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)CCS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C14H19N3O4S/c1-10(2)6-8-15-13(18)7-9-22(19,20)12-5-3-4-11-14(12)17-21-16-11/h3-5,10H,6-9H2,1-2H3,(H,15,18)
InChIKeyNPXLGVKWUMNCPP-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.55
Rot. Bonds7

About 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylbutyl)propanamide

3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylbutyl)propanamide (PubChem CID 3243241) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylbutyl)propanamide
PubChem CID3243241
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)CCS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C14H19N3O4S/c1-10(2)6-8-15-13(18)7-9-22(19,20)12-5-3-4-11-14(12)17-21-16-11/h3-5,10H,6-9H2,1-2H3,(H,15,18)
InChIKeyNPXLGVKWUMNCPP-UHFFFAOYSA-N
XLogP1.55
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylbutyl)propanamide?
The IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylbutyl)propanamide (CID 3243241) is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylbutyl)propanamide?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylbutyl)propanamide is CC(C)CCNC(=O)CCS(=O)(=O)c1cccc2nonc12.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylbutyl)propanamide?
The InChIKey is NPXLGVKWUMNCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-10(2)6-8-15-13(18)7-9-22(19,20)12-5-3-4-11-14(12)17-21-16-11/h3-5,10H,6-9H2,1-2H3,(H,15,18).
What are the key properties of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylbutyl)propanamide?
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylbutyl)propanamide has a molecular weight of 325.39 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 3243241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).