N-[[2-[[[difluoromethylidene(fluoro)-λ4-sulfanyl]peroxyamino]methyl]phenyl]methyl]-2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethanamine

C25H26F3N3O3S2 — CID 20715058

IUPACN-[[2-[[[difluoromethylidene(fluoro)-λ4-sulfanyl]peroxyamino]methyl]phenyl]methyl]-2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethanamine
SMILESCc1ccc2c(c1C)N(CCNCc1ccccc1CNOOS(F)=C(F)F)c1ccccc1S2=O
InChIInChI=1S/C25H26F3N3O3S2/c1-17-11-12-23-24(18(17)2)31(21-9-5-6-10-22(21)35(23)32)14-13-29-15-19-7-3-4-8-20(19)16-30-33-34-36(28)25(26)27/h3-12,29-30H,13-16H2,1-2H3
InChIKeyGTQOJLOAICDALE-UHFFFAOYSA-N
MW537.63 g/mol
LogP5.76
Rot. Bonds10

About N-[[2-[[[difluoromethylidene(fluoro)-λ4-sulfanyl]peroxyamino]methyl]phenyl]methyl]-2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethanamine

N-[[2-[[[difluoromethylidene(fluoro)-λ4-sulfanyl]peroxyamino]methyl]phenyl]methyl]-2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethanamine (PubChem CID 20715058) has the molecular formula C25H26F3N3O3S2 and a molecular weight of 537.63 g/mol. Its IUPAC name is N-[[2-[[[difluoromethylidene(fluoro)-λ4-sulfanyl]peroxyamino]methyl]phenyl]methyl]-2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethanamine.

Molecular Properties

Compound NameN-[[2-[[[difluoromethylidene(fluoro)-λ4-sulfanyl]peroxyamino]methyl]phenyl]methyl]-2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethanamine
PubChem CID20715058
Molecular FormulaC25H26F3N3O3S2
Molecular Weight537.63 g/mol
Exact Mass537.14
IUPAC NameN-[[2-[[[difluoromethylidene(fluoro)-λ4-sulfanyl]peroxyamino]methyl]phenyl]methyl]-2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethanamine
SMILESCc1ccc2c(c1C)N(CCNCc1ccccc1CNOOS(F)=C(F)F)c1ccccc1S2=O
InChIInChI=1S/C25H26F3N3O3S2/c1-17-11-12-23-24(18(17)2)31(21-9-5-6-10-22(21)35(23)32)14-13-29-15-19-7-3-4-8-20(19)16-30-33-34-36(28)25(26)27/h3-12,29-30H,13-16H2,1-2H3
InChIKeyGTQOJLOAICDALE-UHFFFAOYSA-N
XLogP5.76
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[[[difluoromethylidene(fluoro)-λ4-sulfanyl]peroxyamino]methyl]phenyl]methyl]-2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethanamine?
The IUPAC name of N-[[2-[[[difluoromethylidene(fluoro)-λ4-sulfanyl]peroxyamino]methyl]phenyl]methyl]-2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethanamine (CID 20715058) is N-[[2-[[[difluoromethylidene(fluoro)-λ4-sulfanyl]peroxyamino]methyl]phenyl]methyl]-2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethanamine.
What is the SMILES notation for N-[[2-[[[difluoromethylidene(fluoro)-λ4-sulfanyl]peroxyamino]methyl]phenyl]methyl]-2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethanamine?
The canonical SMILES for N-[[2-[[[difluoromethylidene(fluoro)-λ4-sulfanyl]peroxyamino]methyl]phenyl]methyl]-2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethanamine is Cc1ccc2c(c1C)N(CCNCc1ccccc1CNOOS(F)=C(F)F)c1ccccc1S2=O.
What is the InChIKey of N-[[2-[[[difluoromethylidene(fluoro)-λ4-sulfanyl]peroxyamino]methyl]phenyl]methyl]-2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethanamine?
The InChIKey is GTQOJLOAICDALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3S2/c1-17-11-12-23-24(18(17)2)31(21-9-5-6-10-22(21)35(23)32)14-13-29-15-19-7-3-4-8-20(19)16-30-33-34-36(28)25(26)27/h3-12,29-30H,13-16H2,1-2H3.
What are the key properties of N-[[2-[[[difluoromethylidene(fluoro)-λ4-sulfanyl]peroxyamino]methyl]phenyl]methyl]-2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethanamine?
N-[[2-[[[difluoromethylidene(fluoro)-λ4-sulfanyl]peroxyamino]methyl]phenyl]methyl]-2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethanamine has a molecular weight of 537.63 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[[difluoromethylidene(fluoro)-λ4-sulfanyl]peroxyamino]methyl]phenyl]methyl]-2-(1,2-dimethyl-5-oxophenothiazin-10-yl)ethanamine is sourced from PubChem (CID 20715058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).