12-(3-chloro-4-fluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C15H12ClFN4O3S — CID 53183854

IUPAC12-(3-chloro-4-fluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc[nH]n13)CN(S(=O)(=O)c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C15H12ClFN4O3S/c16-11-7-9(1-2-12(11)17)25(23,24)20-6-4-10-13(8-20)19-14-3-5-18-21(14)15(10)22/h1-3,5,7,18H,4,6,8H2
InChIKeyQQHCFAVOTWEUFD-UHFFFAOYSA-N
MW382.80 g/mol
LogP1.56
Rot. Bonds2

About 12-(3-chloro-4-fluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-(3-chloro-4-fluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183854) has the molecular formula C15H12ClFN4O3S and a molecular weight of 382.80 g/mol. Its IUPAC name is 12-(3-chloro-4-fluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-(3-chloro-4-fluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183854
Molecular FormulaC15H12ClFN4O3S
Molecular Weight382.80 g/mol
Exact Mass382.03
IUPAC Name12-(3-chloro-4-fluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc[nH]n13)CN(S(=O)(=O)c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C15H12ClFN4O3S/c16-11-7-9(1-2-12(11)17)25(23,24)20-6-4-10-13(8-20)19-14-3-5-18-21(14)15(10)22/h1-3,5,7,18H,4,6,8H2
InChIKeyQQHCFAVOTWEUFD-UHFFFAOYSA-N
XLogP1.56
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(3-chloro-4-fluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-(3-chloro-4-fluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183854) is 12-(3-chloro-4-fluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-(3-chloro-4-fluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-(3-chloro-4-fluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=c1c2c(nc3cc[nH]n13)CN(S(=O)(=O)c1ccc(F)c(Cl)c1)CC2.
What is the InChIKey of 12-(3-chloro-4-fluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is QQHCFAVOTWEUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O3S/c16-11-7-9(1-2-12(11)17)25(23,24)20-6-4-10-13(8-20)19-14-3-5-18-21(14)15(10)22/h1-3,5,7,18H,4,6,8H2.
What are the key properties of 12-(3-chloro-4-fluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(3-chloro-4-fluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 382.80 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-chloro-4-fluorophenyl)sulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).