1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]sulfonyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazine

C14H14F3N3O3S2 — CID 75375773

IUPAC1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]sulfonyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazine
SMILESCc1nn(C)c2c1N(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)CCS2
InChIInChI=1S/C14H14F3N3O3S2/c1-9-12-13(19(2)18-9)24-8-7-20(12)25(21,22)11-5-3-10(4-6-11)23-14(15,16)17/h3-6H,7-8H2,1-2H3
InChIKeyVJGZGHKLGKOGTG-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.93
Rot. Bonds3

About 1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]sulfonyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazine

1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]sulfonyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazine (PubChem CID 75375773) has the molecular formula C14H14F3N3O3S2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]sulfonyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazine.

Molecular Properties

Compound Name1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]sulfonyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazine
PubChem CID75375773
Molecular FormulaC14H14F3N3O3S2
Molecular Weight393.41 g/mol
Exact Mass393.04
IUPAC Name1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]sulfonyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazine
SMILESCc1nn(C)c2c1N(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)CCS2
InChIInChI=1S/C14H14F3N3O3S2/c1-9-12-13(19(2)18-9)24-8-7-20(12)25(21,22)11-5-3-10(4-6-11)23-14(15,16)17/h3-6H,7-8H2,1-2H3
InChIKeyVJGZGHKLGKOGTG-UHFFFAOYSA-N
XLogP2.93
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]sulfonyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazine?
The IUPAC name of 1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]sulfonyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazine (CID 75375773) is 1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]sulfonyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazine.
What is the SMILES notation for 1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]sulfonyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazine?
The canonical SMILES for 1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]sulfonyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazine is Cc1nn(C)c2c1N(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)CCS2.
What is the InChIKey of 1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]sulfonyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazine?
The InChIKey is VJGZGHKLGKOGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3S2/c1-9-12-13(19(2)18-9)24-8-7-20(12)25(21,22)11-5-3-10(4-6-11)23-14(15,16)17/h3-6H,7-8H2,1-2H3.
What are the key properties of 1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]sulfonyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazine?
1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]sulfonyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazine has a molecular weight of 393.41 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]sulfonyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazine is sourced from PubChem (CID 75375773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).