(7Z)-3-(2,2,6,6-tetramethylpiperidin-1-yl)-7-[1-(trifluoromethylsulfonyl)ethylidene]phenothiazine

C24H27F3N2O2S2 — CID 71120866

IUPAC(7Z)-3-(2,2,6,6-tetramethylpiperidin-1-yl)-7-[1-(trifluoromethylsulfonyl)ethylidene]phenothiazine
SMILESC/C(=c1\ccc2c(c1)Sc1cc(N3C(C)(C)CCCC3(C)C)ccc1N=2)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C24H27F3N2O2S2/c1-15(33(30,31)24(25,26)27)16-7-9-18-20(13-16)32-21-14-17(8-10-19(21)28-18)29-22(2,3)11-6-12-23(29,4)5/h7-10,13-14H,6,11-12H2,1-5H3/b16-15-
InChIKeyBYTNSWZGBMPCTB-NXVVXOECSA-N
MW496.62 g/mol
LogP5.71
Rot. Bonds2

About (7Z)-3-(2,2,6,6-tetramethylpiperidin-1-yl)-7-[1-(trifluoromethylsulfonyl)ethylidene]phenothiazine

(7Z)-3-(2,2,6,6-tetramethylpiperidin-1-yl)-7-[1-(trifluoromethylsulfonyl)ethylidene]phenothiazine (PubChem CID 71120866) has the molecular formula C24H27F3N2O2S2 and a molecular weight of 496.62 g/mol. Its IUPAC name is (7Z)-3-(2,2,6,6-tetramethylpiperidin-1-yl)-7-[1-(trifluoromethylsulfonyl)ethylidene]phenothiazine.

Molecular Properties

Compound Name(7Z)-3-(2,2,6,6-tetramethylpiperidin-1-yl)-7-[1-(trifluoromethylsulfonyl)ethylidene]phenothiazine
PubChem CID71120866
Molecular FormulaC24H27F3N2O2S2
Molecular Weight496.62 g/mol
Exact Mass496.15
IUPAC Name(7Z)-3-(2,2,6,6-tetramethylpiperidin-1-yl)-7-[1-(trifluoromethylsulfonyl)ethylidene]phenothiazine
SMILESC/C(=c1\ccc2c(c1)Sc1cc(N3C(C)(C)CCCC3(C)C)ccc1N=2)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C24H27F3N2O2S2/c1-15(33(30,31)24(25,26)27)16-7-9-18-20(13-16)32-21-14-17(8-10-19(21)28-18)29-22(2,3)11-6-12-23(29,4)5/h7-10,13-14H,6,11-12H2,1-5H3/b16-15-
InChIKeyBYTNSWZGBMPCTB-NXVVXOECSA-N
XLogP5.71
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7Z)-3-(2,2,6,6-tetramethylpiperidin-1-yl)-7-[1-(trifluoromethylsulfonyl)ethylidene]phenothiazine?
The IUPAC name of (7Z)-3-(2,2,6,6-tetramethylpiperidin-1-yl)-7-[1-(trifluoromethylsulfonyl)ethylidene]phenothiazine (CID 71120866) is (7Z)-3-(2,2,6,6-tetramethylpiperidin-1-yl)-7-[1-(trifluoromethylsulfonyl)ethylidene]phenothiazine.
What is the SMILES notation for (7Z)-3-(2,2,6,6-tetramethylpiperidin-1-yl)-7-[1-(trifluoromethylsulfonyl)ethylidene]phenothiazine?
The canonical SMILES for (7Z)-3-(2,2,6,6-tetramethylpiperidin-1-yl)-7-[1-(trifluoromethylsulfonyl)ethylidene]phenothiazine is C/C(=c1\ccc2c(c1)Sc1cc(N3C(C)(C)CCCC3(C)C)ccc1N=2)S(=O)(=O)C(F)(F)F.
What is the InChIKey of (7Z)-3-(2,2,6,6-tetramethylpiperidin-1-yl)-7-[1-(trifluoromethylsulfonyl)ethylidene]phenothiazine?
The InChIKey is BYTNSWZGBMPCTB-NXVVXOECSA-N. The full InChI is InChI=1S/C24H27F3N2O2S2/c1-15(33(30,31)24(25,26)27)16-7-9-18-20(13-16)32-21-14-17(8-10-19(21)28-18)29-22(2,3)11-6-12-23(29,4)5/h7-10,13-14H,6,11-12H2,1-5H3/b16-15-.
What are the key properties of (7Z)-3-(2,2,6,6-tetramethylpiperidin-1-yl)-7-[1-(trifluoromethylsulfonyl)ethylidene]phenothiazine?
(7Z)-3-(2,2,6,6-tetramethylpiperidin-1-yl)-7-[1-(trifluoromethylsulfonyl)ethylidene]phenothiazine has a molecular weight of 496.62 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-3-(2,2,6,6-tetramethylpiperidin-1-yl)-7-[1-(trifluoromethylsulfonyl)ethylidene]phenothiazine is sourced from PubChem (CID 71120866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).