4-hydroxy-2-methyl-1,1-dioxo-N-[4-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-pyridinyl]thieno[2,3-e]thiazine-3-carboxamide

C30H23F3N6O6S3 — CID 162580203

IUPAC4-hydroxy-2-methyl-1,1-dioxo-N-[4-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-pyridinyl]thieno[2,3-e]thiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2cc(Cc3ccc(-c4cc(C(F)(F)F)nn4-c4ccc(S(N)(=O)=O)cc4)cc3)ccn2)=C(O)c2sccc2S1(=O)=O
InChIInChI=1S/C30H23F3N6O6S3/c1-38-26(27(40)28-23(11-13-46-28)48(38,44)45)29(41)36-25-15-18(10-12-35-25)14-17-2-4-19(5-3-17)22-16-24(30(31,32)33)37-39(22)20-6-8-21(9-7-20)47(34,42)43/h2-13,15-16,40H,14H2,1H3,(H2,34,42,43)(H,35,36,41)
InChIKeyUHTJCKQIMSFLHM-UHFFFAOYSA-N
MW716.75 g/mol
LogP4.75
Rot. Bonds7

About 4-hydroxy-2-methyl-1,1-dioxo-N-[4-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-pyridinyl]thieno[2,3-e]thiazine-3-carboxamide

4-hydroxy-2-methyl-1,1-dioxo-N-[4-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-pyridinyl]thieno[2,3-e]thiazine-3-carboxamide (PubChem CID 162580203) has the molecular formula C30H23F3N6O6S3 and a molecular weight of 716.75 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-1,1-dioxo-N-[4-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-pyridinyl]thieno[2,3-e]thiazine-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-2-methyl-1,1-dioxo-N-[4-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-pyridinyl]thieno[2,3-e]thiazine-3-carboxamide
PubChem CID162580203
Molecular FormulaC30H23F3N6O6S3
Molecular Weight716.75 g/mol
Exact Mass716.08
IUPAC Name4-hydroxy-2-methyl-1,1-dioxo-N-[4-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-pyridinyl]thieno[2,3-e]thiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2cc(Cc3ccc(-c4cc(C(F)(F)F)nn4-c4ccc(S(N)(=O)=O)cc4)cc3)ccn2)=C(O)c2sccc2S1(=O)=O
InChIInChI=1S/C30H23F3N6O6S3/c1-38-26(27(40)28-23(11-13-46-28)48(38,44)45)29(41)36-25-15-18(10-12-35-25)14-17-2-4-19(5-3-17)22-16-24(30(31,32)33)37-39(22)20-6-8-21(9-7-20)47(34,42)43/h2-13,15-16,40H,14H2,1H3,(H2,34,42,43)(H,35,36,41)
InChIKeyUHTJCKQIMSFLHM-UHFFFAOYSA-N
XLogP4.75
TPSA177.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.75
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine)
CID 139199317
4-[5-(4-hydroxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 135848006
sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
CID 173010956
4-[5-[4-chloro-3-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315609
4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315604
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine
CID 139199315
4-[5-[4-(2-iodo-1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 70099025
but-3-enoic acid;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 174591748
4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10201726
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one
CID 174437411
4-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10021928
2-[2-methyl-5-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]anilino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-1,1-dioxo-N-[4-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-pyridinyl]thieno[2,3-e]thiazine-3-carboxamide?
The IUPAC name of 4-hydroxy-2-methyl-1,1-dioxo-N-[4-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-pyridinyl]thieno[2,3-e]thiazine-3-carboxamide (CID 162580203) is 4-hydroxy-2-methyl-1,1-dioxo-N-[4-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-pyridinyl]thieno[2,3-e]thiazine-3-carboxamide.
What is the SMILES notation for 4-hydroxy-2-methyl-1,1-dioxo-N-[4-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-pyridinyl]thieno[2,3-e]thiazine-3-carboxamide?
The canonical SMILES for 4-hydroxy-2-methyl-1,1-dioxo-N-[4-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-pyridinyl]thieno[2,3-e]thiazine-3-carboxamide is CN1C(C(=O)Nc2cc(Cc3ccc(-c4cc(C(F)(F)F)nn4-c4ccc(S(N)(=O)=O)cc4)cc3)ccn2)=C(O)c2sccc2S1(=O)=O.
What is the InChIKey of 4-hydroxy-2-methyl-1,1-dioxo-N-[4-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-pyridinyl]thieno[2,3-e]thiazine-3-carboxamide?
The InChIKey is UHTJCKQIMSFLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N6O6S3/c1-38-26(27(40)28-23(11-13-46-28)48(38,44)45)29(41)36-25-15-18(10-12-35-25)14-17-2-4-19(5-3-17)22-16-24(30(31,32)33)37-39(22)20-6-8-21(9-7-20)47(34,42)43/h2-13,15-16,40H,14H2,1H3,(H2,34,42,43)(H,35,36,41).
What are the key properties of 4-hydroxy-2-methyl-1,1-dioxo-N-[4-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-pyridinyl]thieno[2,3-e]thiazine-3-carboxamide?
4-hydroxy-2-methyl-1,1-dioxo-N-[4-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-pyridinyl]thieno[2,3-e]thiazine-3-carboxamide has a molecular weight of 716.75 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-1,1-dioxo-N-[4-[[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]-2-pyridinyl]thieno[2,3-e]thiazine-3-carboxamide is sourced from PubChem (CID 162580203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).