N-[2-(2-methoxyphenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C20H22N2O4S — CID 7526405

IUPACN-[2-(2-methoxyphenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCOc1ccccc1CCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C20H22N2O4S/c1-26-18-5-3-2-4-14(18)8-10-21-27(24,25)17-12-15-6-7-19(23)22-11-9-16(13-17)20(15)22/h2-5,12-13,21H,6-11H2,1H3
InChIKeyFQIZOCYKAVSAIN-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.05
Rot. Bonds6

About N-[2-(2-methoxyphenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-[2-(2-methoxyphenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 7526405) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID7526405
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC NameN-[2-(2-methoxyphenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCOc1ccccc1CCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C20H22N2O4S/c1-26-18-5-3-2-4-14(18)8-10-21-27(24,25)17-12-15-6-7-19(23)22-11-9-16(13-17)20(15)22/h2-5,12-13,21H,6-11H2,1H3
InChIKeyFQIZOCYKAVSAIN-UHFFFAOYSA-N
XLogP2.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 7526405) is N-[2-(2-methoxyphenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for N-[2-(2-methoxyphenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for N-[2-(2-methoxyphenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is COc1ccccc1CCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2.
What is the InChIKey of N-[2-(2-methoxyphenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is FQIZOCYKAVSAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-26-18-5-3-2-4-14(18)8-10-21-27(24,25)17-12-15-6-7-19(23)22-11-9-16(13-17)20(15)22/h2-5,12-13,21H,6-11H2,1H3.
What are the key properties of N-[2-(2-methoxyphenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
N-[2-(2-methoxyphenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 386.47 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenyl)ethyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 7526405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).