11-(benzenesulfonyl)-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C21H17ClN4O3S — CID 53184117

IUPAC11-(benzenesulfonyl)-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(-c4ccccc4Cl)[nH]n13)CCN(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C21H17ClN4O3S/c22-17-9-5-4-8-15(17)19-12-20-23-18-10-11-25(13-16(18)21(27)26(20)24-19)30(28,29)14-6-2-1-3-7-14/h1-9,12,24H,10-11,13H2
InChIKeyIFRPXOSJCVBWRO-UHFFFAOYSA-N
MW440.91 g/mol
LogP3.09
Rot. Bonds3

About 11-(benzenesulfonyl)-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-(benzenesulfonyl)-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53184117) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is 11-(benzenesulfonyl)-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-(benzenesulfonyl)-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53184117
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Name11-(benzenesulfonyl)-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(-c4ccccc4Cl)[nH]n13)CCN(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C21H17ClN4O3S/c22-17-9-5-4-8-15(17)19-12-20-23-18-10-11-25(13-16(18)21(27)26(20)24-19)30(28,29)14-6-2-1-3-7-14/h1-9,12,24H,10-11,13H2
InChIKeyIFRPXOSJCVBWRO-UHFFFAOYSA-N
XLogP3.09
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(3,5-difluorophenyl)sulfonyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 53183899
7-[(3,5-difluorophenyl)sulfonyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184075
5-(2-Chlorophenyl)-11-(2-methylpropanoyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53184085
12-Butylsulfonyl-5-(2-chlorophenyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183939
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
3-({8-Oxo-5-phenyl-2,6,7,11-tetraazatricyclo[7.4.0.0(3),]trideca-1(9),2,4-trien-11-YL}sulfonyl)benzonitrile
CID 53184077
2-(2-chlorophenyl)-7-pentanoyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184099
7-acetyl-2-(2-chlorophenyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184100
2-(2-chlorophenyl)-7-(2-thienylsulfonyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 53184118
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-[(3-chloro-4-methylphenyl)sulfonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052563

Frequently Asked Questions

What is the IUPAC name of 11-(benzenesulfonyl)-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-(benzenesulfonyl)-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53184117) is 11-(benzenesulfonyl)-5-(2-chlorophenyl)-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-(benzenesulfonyl)-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-(benzenesulfonyl)-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=c1c2c(nc3cc(-c4ccccc4Cl)[nH]n13)CCN(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of 11-(benzenesulfonyl)-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is IFRPXOSJCVBWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c22-17-9-5-4-8-15(17)19-12-20-23-18-10-11-25(13-16(18)21(27)26(20)24-19)30(28,29)14-6-2-1-3-7-14/h1-9,12,24H,10-11,13H2.
What are the key properties of 11-(benzenesulfonyl)-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(benzenesulfonyl)-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 440.91 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(benzenesulfonyl)-5-(2-chlorophenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53184117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).