N-(3-methylbutyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C16H22N2O3S — CID 7526358

IUPACN-(3-methylbutyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCC(C)CCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C16H22N2O3S/c1-11(2)5-7-17-22(20,21)14-9-12-3-4-15(19)18-8-6-13(10-14)16(12)18/h9-11,17H,3-8H2,1-2H3
InChIKeyWFRSOTFRTCQFIY-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.85
Rot. Bonds5

About N-(3-methylbutyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-(3-methylbutyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 7526358) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-(3-methylbutyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID7526358
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC NameN-(3-methylbutyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCC(C)CCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C16H22N2O3S/c1-11(2)5-7-17-22(20,21)14-9-12-3-4-15(19)18-8-6-13(10-14)16(12)18/h9-11,17H,3-8H2,1-2H3
InChIKeyWFRSOTFRTCQFIY-UHFFFAOYSA-N
XLogP1.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-(3-methylbutyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of N-(3-methylbutyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 7526358) is N-(3-methylbutyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for N-(3-methylbutyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for N-(3-methylbutyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is CC(C)CCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2.
What is the InChIKey of N-(3-methylbutyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is WFRSOTFRTCQFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-11(2)5-7-17-22(20,21)14-9-12-3-4-15(19)18-8-6-13(10-14)16(12)18/h9-11,17H,3-8H2,1-2H3.
What are the key properties of N-(3-methylbutyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
N-(3-methylbutyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 322.43 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 7526358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).