N,N,1,9-tetramethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine

C22H27F3N4O2S2 — CID 90281783

IUPACN,N,1,9-tetramethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine
SMILESCc1cc(N(C)C)cc2c1Nc1c(C)cc(N3CCN(S(=O)(=O)CC(F)(F)F)CC3)cc1S2
InChIInChI=1S/C22H27F3N4O2S2/c1-14-9-16(27(3)4)11-18-20(14)26-21-15(2)10-17(12-19(21)32-18)28-5-7-29(8-6-28)33(30,31)13-22(23,24)25/h9-12,26H,5-8,13H2,1-4H3
InChIKeyPRAVLKQYQIYZGU-UHFFFAOYSA-N
MW500.61 g/mol
LogP4.59
Rot. Bonds4

About N,N,1,9-tetramethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine

N,N,1,9-tetramethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine (PubChem CID 90281783) has the molecular formula C22H27F3N4O2S2 and a molecular weight of 500.61 g/mol. Its IUPAC name is N,N,1,9-tetramethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine.

Molecular Properties

Compound NameN,N,1,9-tetramethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine
PubChem CID90281783
Molecular FormulaC22H27F3N4O2S2
Molecular Weight500.61 g/mol
Exact Mass500.15
IUPAC NameN,N,1,9-tetramethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine
SMILESCc1cc(N(C)C)cc2c1Nc1c(C)cc(N3CCN(S(=O)(=O)CC(F)(F)F)CC3)cc1S2
InChIInChI=1S/C22H27F3N4O2S2/c1-14-9-16(27(3)4)11-18-20(14)26-21-15(2)10-17(12-19(21)32-18)28-5-7-29(8-6-28)33(30,31)13-22(23,24)25/h9-12,26H,5-8,13H2,1-4H3
InChIKeyPRAVLKQYQIYZGU-UHFFFAOYSA-N
XLogP4.59
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N,1,9-tetramethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine?
The IUPAC name of N,N,1,9-tetramethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine (CID 90281783) is N,N,1,9-tetramethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine.
What is the SMILES notation for N,N,1,9-tetramethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine?
The canonical SMILES for N,N,1,9-tetramethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine is Cc1cc(N(C)C)cc2c1Nc1c(C)cc(N3CCN(S(=O)(=O)CC(F)(F)F)CC3)cc1S2.
What is the InChIKey of N,N,1,9-tetramethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine?
The InChIKey is PRAVLKQYQIYZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2S2/c1-14-9-16(27(3)4)11-18-20(14)26-21-15(2)10-17(12-19(21)32-18)28-5-7-29(8-6-28)33(30,31)13-22(23,24)25/h9-12,26H,5-8,13H2,1-4H3.
What are the key properties of N,N,1,9-tetramethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine?
N,N,1,9-tetramethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine has a molecular weight of 500.61 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1,9-tetramethyl-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine is sourced from PubChem (CID 90281783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).