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

C19H21F3N4O2S2 — CID 90281831

IUPAC1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine
SMILESCc1cc(N)cc2c1Nc1c(C)cc(N3CCN(S(=O)(=O)C(F)(F)F)CC3)cc1S2
InChIInChI=1S/C19H21F3N4O2S2/c1-11-7-13(23)9-15-17(11)24-18-12(2)8-14(10-16(18)29-15)25-3-5-26(6-4-25)30(27,28)19(20,21)22/h7-10,24H,3-6,23H2,1-2H3
InChIKeyYGVHOHJXRAKUON-UHFFFAOYSA-N
MW458.53 g/mol
LogP4.07
Rot. Bonds2

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

1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine (PubChem CID 90281831) has the molecular formula C19H21F3N4O2S2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine.

Molecular Properties

Compound Name1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine
PubChem CID90281831
Molecular FormulaC19H21F3N4O2S2
Molecular Weight458.53 g/mol
Exact Mass458.11
IUPAC Name1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine
SMILESCc1cc(N)cc2c1Nc1c(C)cc(N3CCN(S(=O)(=O)C(F)(F)F)CC3)cc1S2
InChIInChI=1S/C19H21F3N4O2S2/c1-11-7-13(23)9-15-17(11)24-18-12(2)8-14(10-16(18)29-15)25-3-5-26(6-4-25)30(27,28)19(20,21)22/h7-10,24H,3-6,23H2,1-2H3
InChIKeyYGVHOHJXRAKUON-UHFFFAOYSA-N
XLogP4.07
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine?
The IUPAC name of 1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine (CID 90281831) is 1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine.
What is the SMILES notation for 1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine?
The canonical SMILES for 1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine is Cc1cc(N)cc2c1Nc1c(C)cc(N3CCN(S(=O)(=O)C(F)(F)F)CC3)cc1S2.
What is the InChIKey of 1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine?
The InChIKey is YGVHOHJXRAKUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2S2/c1-11-7-13(23)9-15-17(11)24-18-12(2)8-14(10-16(18)29-15)25-3-5-26(6-4-25)30(27,28)19(20,21)22/h7-10,24H,3-6,23H2,1-2H3.
What are the key properties of 1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine?
1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine has a molecular weight of 458.53 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-10H-phenothiazin-3-amine is sourced from PubChem (CID 90281831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).