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

C18H15N3O3S — CID 7526401

IUPACN-(2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESN#Cc1ccccc1NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C18H15N3O3S/c19-11-14-3-1-2-4-16(14)20-25(23,24)15-9-12-5-6-17(22)21-8-7-13(10-15)18(12)21/h1-4,9-10,20H,5-8H2
InChIKeyXZHYLWFDCKCOPM-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.19
Rot. Bonds3

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

N-(2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 7526401) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is N-(2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID7526401
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC NameN-(2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESN#Cc1ccccc1NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C18H15N3O3S/c19-11-14-3-1-2-4-16(14)20-25(23,24)15-9-12-5-6-17(22)21-8-7-13(10-15)18(12)21/h1-4,9-10,20H,5-8H2
InChIKeyXZHYLWFDCKCOPM-UHFFFAOYSA-N
XLogP2.19
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of N-(2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 7526401) is N-(2-cyanophenyl)-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-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for N-(2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is N#Cc1ccccc1NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2.
What is the InChIKey of N-(2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is XZHYLWFDCKCOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c19-11-14-3-1-2-4-16(14)20-25(23,24)15-9-12-5-6-17(22)21-8-7-13(10-15)18(12)21/h1-4,9-10,20H,5-8H2.
What are the key properties of N-(2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
N-(2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 353.40 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 7526401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).