1-ethyl-N,N,9-trimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine

C22H27F3N4O2S2 — CID 90281786

IUPAC1-ethyl-N,N,9-trimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine
SMILESCCc1cc(N(C)C)cc2c1Nc1c(C)cc(N3CCN(S(=O)(=O)C(F)(F)F)CC3)cc1S2
InChIInChI=1S/C22H27F3N4O2S2/c1-5-15-11-16(27(3)4)12-19-21(15)26-20-14(2)10-17(13-18(20)32-19)28-6-8-29(9-7-28)33(30,31)22(23,24)25/h10-13,26H,5-9H2,1-4H3
InChIKeyJXASLPRMPPZRCM-UHFFFAOYSA-N
MW500.61 g/mol
LogP4.80
Rot. Bonds4

About 1-ethyl-N,N,9-trimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine

1-ethyl-N,N,9-trimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine (PubChem CID 90281786) has the molecular formula C22H27F3N4O2S2 and a molecular weight of 500.61 g/mol. Its IUPAC name is 1-ethyl-N,N,9-trimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine.

Molecular Properties

Compound Name1-ethyl-N,N,9-trimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine
PubChem CID90281786
Molecular FormulaC22H27F3N4O2S2
Molecular Weight500.61 g/mol
Exact Mass500.15
IUPAC Name1-ethyl-N,N,9-trimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine
SMILESCCc1cc(N(C)C)cc2c1Nc1c(C)cc(N3CCN(S(=O)(=O)C(F)(F)F)CC3)cc1S2
InChIInChI=1S/C22H27F3N4O2S2/c1-5-15-11-16(27(3)4)12-19-21(15)26-20-14(2)10-17(13-18(20)32-19)28-6-8-29(9-7-28)33(30,31)22(23,24)25/h10-13,26H,5-9H2,1-4H3
InChIKeyJXASLPRMPPZRCM-UHFFFAOYSA-N
XLogP4.80
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 ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N,N,9-trimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine?
The IUPAC name of 1-ethyl-N,N,9-trimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine (CID 90281786) is 1-ethyl-N,N,9-trimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine.
What is the SMILES notation for 1-ethyl-N,N,9-trimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine?
The canonical SMILES for 1-ethyl-N,N,9-trimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine is CCc1cc(N(C)C)cc2c1Nc1c(C)cc(N3CCN(S(=O)(=O)C(F)(F)F)CC3)cc1S2.
What is the InChIKey of 1-ethyl-N,N,9-trimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine?
The InChIKey is JXASLPRMPPZRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2S2/c1-5-15-11-16(27(3)4)12-19-21(15)26-20-14(2)10-17(13-18(20)32-19)28-6-8-29(9-7-28)33(30,31)22(23,24)25/h10-13,26H,5-9H2,1-4H3.
What are the key properties of 1-ethyl-N,N,9-trimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine?
1-ethyl-N,N,9-trimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine has a molecular weight of 500.61 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N,N,9-trimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine is sourced from PubChem (CID 90281786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).