7,7-difluoro-12-(2-methylphenyl)sulfonyl-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

C15H15F2N3O3S — CID 121308613

IUPAC7,7-difluoro-12-(2-methylphenyl)sulfonyl-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESCc1ccccc1S(=O)(=O)N1C2COCC1C(F)(F)c1[nH]ncc12
InChIInChI=1S/C15H15F2N3O3S/c1-9-4-2-3-5-12(9)24(21,22)20-11-7-23-8-13(20)15(16,17)14-10(11)6-18-19-14/h2-6,11,13H,7-8H2,1H3,(H,18,19)
InChIKeyMHGVOTCWPPBFDA-UHFFFAOYSA-N
MW355.37 g/mol
LogP1.95
Rot. Bonds2

About 7,7-difluoro-12-(2-methylphenyl)sulfonyl-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

7,7-difluoro-12-(2-methylphenyl)sulfonyl-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (PubChem CID 121308613) has the molecular formula C15H15F2N3O3S and a molecular weight of 355.37 g/mol. Its IUPAC name is 7,7-difluoro-12-(2-methylphenyl)sulfonyl-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.

Molecular Properties

Compound Name7,7-difluoro-12-(2-methylphenyl)sulfonyl-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
PubChem CID121308613
Molecular FormulaC15H15F2N3O3S
Molecular Weight355.37 g/mol
Exact Mass355.08
IUPAC Name7,7-difluoro-12-(2-methylphenyl)sulfonyl-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESCc1ccccc1S(=O)(=O)N1C2COCC1C(F)(F)c1[nH]ncc12
InChIInChI=1S/C15H15F2N3O3S/c1-9-4-2-3-5-12(9)24(21,22)20-11-7-23-8-13(20)15(16,17)14-10(11)6-18-19-14/h2-6,11,13H,7-8H2,1H3,(H,18,19)
InChIKeyMHGVOTCWPPBFDA-UHFFFAOYSA-N
XLogP1.95
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-12-(2-methylphenyl)sulfonyl-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The IUPAC name of 7,7-difluoro-12-(2-methylphenyl)sulfonyl-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (CID 121308613) is 7,7-difluoro-12-(2-methylphenyl)sulfonyl-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.
What is the SMILES notation for 7,7-difluoro-12-(2-methylphenyl)sulfonyl-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The canonical SMILES for 7,7-difluoro-12-(2-methylphenyl)sulfonyl-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is Cc1ccccc1S(=O)(=O)N1C2COCC1C(F)(F)c1[nH]ncc12.
What is the InChIKey of 7,7-difluoro-12-(2-methylphenyl)sulfonyl-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The InChIKey is MHGVOTCWPPBFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O3S/c1-9-4-2-3-5-12(9)24(21,22)20-11-7-23-8-13(20)15(16,17)14-10(11)6-18-19-14/h2-6,11,13H,7-8H2,1H3,(H,18,19).
What are the key properties of 7,7-difluoro-12-(2-methylphenyl)sulfonyl-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
7,7-difluoro-12-(2-methylphenyl)sulfonyl-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene has a molecular weight of 355.37 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-12-(2-methylphenyl)sulfonyl-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is sourced from PubChem (CID 121308613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).