11-[4-(2-chlorophenoxy)phenyl]sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

C22H19ClN4O3S — CID 90628477

IUPAC11-[4-(2-chlorophenoxy)phenyl]sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCc1cc2ncc3c(n2n1)CCN(S(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1)C3
InChIInChI=1S/C22H19ClN4O3S/c1-15-12-22-24-13-16-14-26(11-10-20(16)27(22)25-15)31(28,29)18-8-6-17(7-9-18)30-21-5-3-2-4-19(21)23/h2-9,12-13H,10-11,14H2,1H3
InChIKeyVQOSLMUVUSIBJP-UHFFFAOYSA-N
MW454.94 g/mol
LogP4.23
Rot. Bonds4

About 11-[4-(2-chlorophenoxy)phenyl]sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

11-[4-(2-chlorophenoxy)phenyl]sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (PubChem CID 90628477) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is 11-[4-(2-chlorophenoxy)phenyl]sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.

Molecular Properties

Compound Name11-[4-(2-chlorophenoxy)phenyl]sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
PubChem CID90628477
Molecular FormulaC22H19ClN4O3S
Molecular Weight454.94 g/mol
Exact Mass454.09
IUPAC Name11-[4-(2-chlorophenoxy)phenyl]sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCc1cc2ncc3c(n2n1)CCN(S(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1)C3
InChIInChI=1S/C22H19ClN4O3S/c1-15-12-22-24-13-16-14-26(11-10-20(16)27(22)25-15)31(28,29)18-8-6-17(7-9-18)30-21-5-3-2-4-19(21)23/h2-9,12-13H,10-11,14H2,1H3
InChIKeyVQOSLMUVUSIBJP-UHFFFAOYSA-N
XLogP4.23
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(2-chlorophenoxy)phenyl]sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The IUPAC name of 11-[4-(2-chlorophenoxy)phenyl]sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (CID 90628477) is 11-[4-(2-chlorophenoxy)phenyl]sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.
What is the SMILES notation for 11-[4-(2-chlorophenoxy)phenyl]sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The canonical SMILES for 11-[4-(2-chlorophenoxy)phenyl]sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is Cc1cc2ncc3c(n2n1)CCN(S(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1)C3.
What is the InChIKey of 11-[4-(2-chlorophenoxy)phenyl]sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The InChIKey is VQOSLMUVUSIBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-15-12-22-24-13-16-14-26(11-10-20(16)27(22)25-15)31(28,29)18-8-6-17(7-9-18)30-21-5-3-2-4-19(21)23/h2-9,12-13H,10-11,14H2,1H3.
What are the key properties of 11-[4-(2-chlorophenoxy)phenyl]sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
11-[4-(2-chlorophenoxy)phenyl]sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene has a molecular weight of 454.94 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(2-chlorophenoxy)phenyl]sulfonyl-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is sourced from PubChem (CID 90628477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).