N-[5-(4-chlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide

C21H15ClN2O3S — CID 15981105

IUPACN-[5-(4-chlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccc(Cl)cc4)cc3c(=O)c2c1
InChIInChI=1S/C21H15ClN2O3S/c1-28(26,27)24-17-8-4-14-5-9-20-19(21(25)18(14)11-17)10-15(12-23-20)13-2-6-16(22)7-3-13/h2-12,24H,1H3
InChIKeyCNDPKYJPTYLDKN-UHFFFAOYSA-N
MW410.88 g/mol
LogP4.44
Rot. Bonds3

About N-[5-(4-chlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide

N-[5-(4-chlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide (PubChem CID 15981105) has the molecular formula C21H15ClN2O3S and a molecular weight of 410.88 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
PubChem CID15981105
Molecular FormulaC21H15ClN2O3S
Molecular Weight410.88 g/mol
Exact Mass410.05
IUPAC NameN-[5-(4-chlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccc(Cl)cc4)cc3c(=O)c2c1
InChIInChI=1S/C21H15ClN2O3S/c1-28(26,27)24-17-8-4-14-5-9-20-19(21(25)18(14)11-17)10-15(12-23-20)13-2-6-16(22)7-3-13/h2-12,24H,1H3
InChIKeyCNDPKYJPTYLDKN-UHFFFAOYSA-N
XLogP4.44
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
The IUPAC name of N-[5-(4-chlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide (CID 15981105) is N-[5-(4-chlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccc(Cl)cc4)cc3c(=O)c2c1.
What is the InChIKey of N-[5-(4-chlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
The InChIKey is CNDPKYJPTYLDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3S/c1-28(26,27)24-17-8-4-14-5-9-20-19(21(25)18(14)11-17)10-15(12-23-20)13-2-6-16(22)7-3-13/h2-12,24H,1H3.
What are the key properties of N-[5-(4-chlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
N-[5-(4-chlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide has a molecular weight of 410.88 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide is sourced from PubChem (CID 15981105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).