N-(2-methylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide

C16H22N2O3S — CID 7527121

IUPACN-(2-methylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
SMILESCC(C)CNS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C16H22N2O3S/c1-11(2)10-17-22(20,21)14-8-12-4-3-7-18-15(19)6-5-13(9-14)16(12)18/h8-9,11,17H,3-7,10H2,1-2H3
InChIKeyXPAAWHPFDJQHOH-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.85
Rot. Bonds4

About N-(2-methylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide

N-(2-methylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide (PubChem CID 7527121) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
PubChem CID7527121
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC NameN-(2-methylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
SMILESCC(C)CNS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2
InChIInChI=1S/C16H22N2O3S/c1-11(2)10-17-22(20,21)14-8-12-4-3-7-18-15(19)6-5-13(9-14)16(12)18/h8-9,11,17H,3-7,10H2,1-2H3
InChIKeyXPAAWHPFDJQHOH-UHFFFAOYSA-N
XLogP1.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide?
The IUPAC name of N-(2-methylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide (CID 7527121) is N-(2-methylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide?
The canonical SMILES for N-(2-methylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide is CC(C)CNS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2.
What is the InChIKey of N-(2-methylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide?
The InChIKey is XPAAWHPFDJQHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-11(2)10-17-22(20,21)14-8-12-4-3-7-18-15(19)6-5-13(9-14)16(12)18/h8-9,11,17H,3-7,10H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide?
N-(2-methylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide has a molecular weight of 322.43 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide is sourced from PubChem (CID 7527121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).