13-chloro-5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C16H16ClN5O3S — CID 91632536

IUPAC13-chloro-5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1nc(S(=O)(=O)N2CCc3nc4ccc(Cl)cn4c(=O)c3C2)cn1C
InChIInChI=1S/C16H16ClN5O3S/c1-10-18-15(9-20(10)2)26(24,25)21-6-5-13-12(8-21)16(23)22-7-11(17)3-4-14(22)19-13/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyRIWGKOGTZSLYFL-UHFFFAOYSA-N
MW393.86 g/mol
LogP1.14
Rot. Bonds2

About 13-chloro-5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

13-chloro-5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632536) has the molecular formula C16H16ClN5O3S and a molecular weight of 393.86 g/mol. Its IUPAC name is 13-chloro-5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name13-chloro-5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632536
Molecular FormulaC16H16ClN5O3S
Molecular Weight393.86 g/mol
Exact Mass393.07
IUPAC Name13-chloro-5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1nc(S(=O)(=O)N2CCc3nc4ccc(Cl)cn4c(=O)c3C2)cn1C
InChIInChI=1S/C16H16ClN5O3S/c1-10-18-15(9-20(10)2)26(24,25)21-6-5-13-12(8-21)16(23)22-7-11(17)3-4-14(22)19-13/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyRIWGKOGTZSLYFL-UHFFFAOYSA-N
XLogP1.14
TPSA89.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 13-chloro-5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632536) is 13-chloro-5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 13-chloro-5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 13-chloro-5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is Cc1nc(S(=O)(=O)N2CCc3nc4ccc(Cl)cn4c(=O)c3C2)cn1C.
What is the InChIKey of 13-chloro-5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is RIWGKOGTZSLYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O3S/c1-10-18-15(9-20(10)2)26(24,25)21-6-5-13-12(8-21)16(23)22-7-11(17)3-4-14(22)19-13/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 13-chloro-5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
13-chloro-5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 393.86 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-5-(1,2-dimethylimidazol-4-yl)sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).