N-butyl-N-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C16H22N2O3S — CID 7286937

IUPACN-butyl-N-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCCCCN(C)S(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2
InChIInChI=1S/C16H22N2O3S/c1-3-4-7-17(2)22(20,21)14-9-12-6-5-8-18-15(19)11-13(10-14)16(12)18/h9-10H,3-8,11H2,1-2H3
InChIKeySINBKIGJRQMJIV-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.94
Rot. Bonds5

About N-butyl-N-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-butyl-N-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 7286937) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-butyl-N-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound NameN-butyl-N-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID7286937
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC NameN-butyl-N-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCCCCN(C)S(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2
InChIInChI=1S/C16H22N2O3S/c1-3-4-7-17(2)22(20,21)14-9-12-6-5-8-18-15(19)11-13(10-14)16(12)18/h9-10H,3-8,11H2,1-2H3
InChIKeySINBKIGJRQMJIV-UHFFFAOYSA-N
XLogP1.94
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of N-butyl-N-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 7286937) is N-butyl-N-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for N-butyl-N-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for N-butyl-N-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is CCCCN(C)S(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2.
What is the InChIKey of N-butyl-N-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is SINBKIGJRQMJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-3-4-7-17(2)22(20,21)14-9-12-6-5-8-18-15(19)11-13(10-14)16(12)18/h9-10H,3-8,11H2,1-2H3.
What are the key properties of N-butyl-N-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
N-butyl-N-methyl-2-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 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 7286937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).