11-(3-chloro-4-methylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C16H15ClN4O3S — CID 87052563

IUPAC11-(3-chloro-4-methylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1ccc(S(=O)(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)cc1Cl
InChIInChI=1S/C16H15ClN4O3S/c1-10-2-3-11(8-13(10)17)25(23,24)20-7-5-14-12(9-20)16(22)21-15(19-14)4-6-18-21/h2-4,6,8,18H,5,7,9H2,1H3
InChIKeyWWYPPEPTHDQCPS-UHFFFAOYSA-N
MW378.84 g/mol
LogP1.73
Rot. Bonds2

About 11-(3-chloro-4-methylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-(3-chloro-4-methylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052563) has the molecular formula C16H15ClN4O3S and a molecular weight of 378.84 g/mol. Its IUPAC name is 11-(3-chloro-4-methylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-(3-chloro-4-methylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052563
Molecular FormulaC16H15ClN4O3S
Molecular Weight378.84 g/mol
Exact Mass378.06
IUPAC Name11-(3-chloro-4-methylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1ccc(S(=O)(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)cc1Cl
InChIInChI=1S/C16H15ClN4O3S/c1-10-2-3-11(8-13(10)17)25(23,24)20-7-5-14-12(9-20)16(22)21-15(19-14)4-6-18-21/h2-4,6,8,18H,5,7,9H2,1H3
InChIKeyWWYPPEPTHDQCPS-UHFFFAOYSA-N
XLogP1.73
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(3-chloro-4-methylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(3-chloro-4-fluorophenyl)sulfonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183854
7-{[4-(trifluoromethyl)phenyl]sulfonyl}-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052555
7-[(3-chloro-4-fluorophenyl)sulfonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052561
7-[(3,4-dimethylphenyl)sulfonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052557
7-[(4-propylphenyl)sulfonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052562
7-[(2-chlorophenyl)sulfonyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184069
7-[(3-chlorophenyl)sulfonyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184071
2-(2-chlorophenyl)-7-(phenylsulfonyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184117
11-(2-Chlorophenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052553
7-[(2-ethylphenyl)sulfonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052560
3,5-dichloro-4-methylbenzenesulfonamide;methane;N,N,N',4-tetramethyl-6-oxo-2-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidine-5-carboximidamide
CID 142363320

Frequently Asked Questions

What is the IUPAC name of 11-(3-chloro-4-methylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-(3-chloro-4-methylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052563) is 11-(3-chloro-4-methylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-(3-chloro-4-methylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-(3-chloro-4-methylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is Cc1ccc(S(=O)(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)cc1Cl.
What is the InChIKey of 11-(3-chloro-4-methylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is WWYPPEPTHDQCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3S/c1-10-2-3-11(8-13(10)17)25(23,24)20-7-5-14-12(9-20)16(22)21-15(19-14)4-6-18-21/h2-4,6,8,18H,5,7,9H2,1H3.
What are the key properties of 11-(3-chloro-4-methylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(3-chloro-4-methylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 378.84 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-chloro-4-methylphenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).