N-[3-[5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-4-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]-N-methylmethanesulfonamide

C23H21F3N4O6S3 — CID 136653479

IUPACN-[3-[5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-4-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]-N-methylmethanesulfonamide
SMILESCN(c1ccc2c(c1)S(=O)(=O)CC(c1c(O)c(-c3cccs3)nn(CC3(C(F)(F)F)CC3)c1=O)=N2)S(C)(=O)=O
InChIInChI=1S/C23H21F3N4O6S3/c1-29(38(2,33)34)13-5-6-14-17(10-13)39(35,36)11-15(27-14)18-20(31)19(16-4-3-9-37-16)28-30(21(18)32)12-22(7-8-22)23(24,25)26/h3-6,9-10,31H,7-8,11-12H2,1-2H3
InChIKeyNGNLOSVJKXXWCP-UHFFFAOYSA-N
MW602.64 g/mol
LogP3.32
Rot. Bonds6

About N-[3-[5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-4-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]-N-methylmethanesulfonamide

N-[3-[5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-4-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]-N-methylmethanesulfonamide (PubChem CID 136653479) has the molecular formula C23H21F3N4O6S3 and a molecular weight of 602.64 g/mol. Its IUPAC name is N-[3-[5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-4-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-4-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]-N-methylmethanesulfonamide
PubChem CID136653479
Molecular FormulaC23H21F3N4O6S3
Molecular Weight602.64 g/mol
Exact Mass602.06
IUPAC NameN-[3-[5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-4-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]-N-methylmethanesulfonamide
SMILESCN(c1ccc2c(c1)S(=O)(=O)CC(c1c(O)c(-c3cccs3)nn(CC3(C(F)(F)F)CC3)c1=O)=N2)S(C)(=O)=O
InChIInChI=1S/C23H21F3N4O6S3/c1-29(38(2,33)34)13-5-6-14-17(10-13)39(35,36)11-15(27-14)18-20(31)19(16-4-3-9-37-16)28-30(21(18)32)12-22(7-8-22)23(24,25)26/h3-6,9-10,31H,7-8,11-12H2,1-2H3
InChIKeyNGNLOSVJKXXWCP-UHFFFAOYSA-N
XLogP3.32
TPSA139.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.64
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[3-[5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-4-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-4-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-4-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]-N-methylmethanesulfonamide (CID 136653479) is N-[3-[5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-4-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-4-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-4-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]-N-methylmethanesulfonamide is CN(c1ccc2c(c1)S(=O)(=O)CC(c1c(O)c(-c3cccs3)nn(CC3(C(F)(F)F)CC3)c1=O)=N2)S(C)(=O)=O.
What is the InChIKey of N-[3-[5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-4-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]-N-methylmethanesulfonamide?
The InChIKey is NGNLOSVJKXXWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O6S3/c1-29(38(2,33)34)13-5-6-14-17(10-13)39(35,36)11-15(27-14)18-20(31)19(16-4-3-9-37-16)28-30(21(18)32)12-22(7-8-22)23(24,25)26/h3-6,9-10,31H,7-8,11-12H2,1-2H3.
What are the key properties of N-[3-[5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-4-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]-N-methylmethanesulfonamide?
N-[3-[5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-4-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]-N-methylmethanesulfonamide has a molecular weight of 602.64 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-hydroxy-3-oxo-6-thiophen-2-yl-2-[[1-(trifluoromethyl)cyclopropyl]methyl]pyridazin-4-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 136653479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).