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

C16H21N3O4S — CID 3239137

IUPAC3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylcyclohexyl)propanamide
SMILESCC1CCCCC1NC(=O)CCS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C16H21N3O4S/c1-11-5-2-3-6-12(11)17-15(20)9-10-24(21,22)14-8-4-7-13-16(14)19-23-18-13/h4,7-8,11-12H,2-3,5-6,9-10H2,1H3,(H,17,20)
InChIKeyZHCXHLGTUFGBKS-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.08
Rot. Bonds5

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

3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylcyclohexyl)propanamide (PubChem CID 3239137) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylcyclohexyl)propanamide.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylcyclohexyl)propanamide
PubChem CID3239137
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylcyclohexyl)propanamide
SMILESCC1CCCCC1NC(=O)CCS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C16H21N3O4S/c1-11-5-2-3-6-12(11)17-15(20)9-10-24(21,22)14-8-4-7-13-16(14)19-23-18-13/h4,7-8,11-12H,2-3,5-6,9-10H2,1H3,(H,17,20)
InChIKeyZHCXHLGTUFGBKS-UHFFFAOYSA-N
XLogP2.08
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.08
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-(2-methylcyclohexyl)propanamide?
The IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylcyclohexyl)propanamide (CID 3239137) is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylcyclohexyl)propanamide.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylcyclohexyl)propanamide?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylcyclohexyl)propanamide is CC1CCCCC1NC(=O)CCS(=O)(=O)c1cccc2nonc12.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylcyclohexyl)propanamide?
The InChIKey is ZHCXHLGTUFGBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-11-5-2-3-6-12(11)17-15(20)9-10-24(21,22)14-8-4-7-13-16(14)19-23-18-13/h4,7-8,11-12H,2-3,5-6,9-10H2,1H3,(H,17,20).
What are the key properties of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylcyclohexyl)propanamide?
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylcyclohexyl)propanamide has a molecular weight of 351.43 g/mol, XLogP of 2.08, 5 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-(2-methylcyclohexyl)propanamide is sourced from PubChem (CID 3239137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).