2-methyl-3-oxo-N-[4-[3-(trifluoromethyl)phenyl]sulfinamoylphenyl]-4H-1,4-benzothiazine-6-carboxamide

C23H18F3N3O3S2 — CID 162521403

IUPAC2-methyl-3-oxo-N-[4-[3-(trifluoromethyl)phenyl]sulfinamoylphenyl]-4H-1,4-benzothiazine-6-carboxamide
SMILESCC1Sc2ccc(C(=O)Nc3ccc(S(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2NC1=O
InChIInChI=1S/C23H18F3N3O3S2/c1-13-21(30)28-19-11-14(5-10-20(19)33-13)22(31)27-16-6-8-18(9-7-16)34(32)29-17-4-2-3-15(12-17)23(24,25)26/h2-13,29H,1H3,(H,27,31)(H,28,30)
InChIKeyKNBWAYCPDBNUES-UHFFFAOYSA-N
MW505.54 g/mol
LogP5.53
Rot. Bonds5

About 2-methyl-3-oxo-N-[4-[3-(trifluoromethyl)phenyl]sulfinamoylphenyl]-4H-1,4-benzothiazine-6-carboxamide

2-methyl-3-oxo-N-[4-[3-(trifluoromethyl)phenyl]sulfinamoylphenyl]-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 162521403) has the molecular formula C23H18F3N3O3S2 and a molecular weight of 505.54 g/mol. Its IUPAC name is 2-methyl-3-oxo-N-[4-[3-(trifluoromethyl)phenyl]sulfinamoylphenyl]-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name2-methyl-3-oxo-N-[4-[3-(trifluoromethyl)phenyl]sulfinamoylphenyl]-4H-1,4-benzothiazine-6-carboxamide
PubChem CID162521403
Molecular FormulaC23H18F3N3O3S2
Molecular Weight505.54 g/mol
Exact Mass505.07
IUPAC Name2-methyl-3-oxo-N-[4-[3-(trifluoromethyl)phenyl]sulfinamoylphenyl]-4H-1,4-benzothiazine-6-carboxamide
SMILESCC1Sc2ccc(C(=O)Nc3ccc(S(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2NC1=O
InChIInChI=1S/C23H18F3N3O3S2/c1-13-21(30)28-19-11-14(5-10-20(19)33-13)22(31)27-16-6-8-18(9-7-16)34(32)29-17-4-2-3-15(12-17)23(24,25)26/h2-13,29H,1H3,(H,27,31)(H,28,30)
InChIKeyKNBWAYCPDBNUES-UHFFFAOYSA-N
XLogP5.53
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 42601229
(2S)-2-methyl-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7779662
ethyl 4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
CID 7780126
(2R)-2-methyl-3-oxo-N-(4-phenoxyphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 40791310
(2S)-N-(2,3-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41013265
3-[[4-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]methylamino]benzenesulfonyl fluoride
CID 162521369
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 162521117
(2R)-N-[4-chloro-3-[methyl(propan-2-yl)sulfinamoyl]phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 162521087
N-(2-chlorophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51148430
2-methyl-3-oxo-N-[4-(pyridin-2-ylsulfamoyl)phenyl]-4H-1,4-benzothiazine-6-carboxamide
CID 162520983
3-oxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4H-1,4-benzothiazine-6-carboxamide
CID 26289464
tert-butyl N-[4-[[3-[(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]phenyl]sulfanylamino]phenyl]carbamate
CID 166899427

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-N-[4-[3-(trifluoromethyl)phenyl]sulfinamoylphenyl]-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 2-methyl-3-oxo-N-[4-[3-(trifluoromethyl)phenyl]sulfinamoylphenyl]-4H-1,4-benzothiazine-6-carboxamide (CID 162521403) is 2-methyl-3-oxo-N-[4-[3-(trifluoromethyl)phenyl]sulfinamoylphenyl]-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 2-methyl-3-oxo-N-[4-[3-(trifluoromethyl)phenyl]sulfinamoylphenyl]-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 2-methyl-3-oxo-N-[4-[3-(trifluoromethyl)phenyl]sulfinamoylphenyl]-4H-1,4-benzothiazine-6-carboxamide is CC1Sc2ccc(C(=O)Nc3ccc(S(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2NC1=O.
What is the InChIKey of 2-methyl-3-oxo-N-[4-[3-(trifluoromethyl)phenyl]sulfinamoylphenyl]-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is KNBWAYCPDBNUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3S2/c1-13-21(30)28-19-11-14(5-10-20(19)33-13)22(31)27-16-6-8-18(9-7-16)34(32)29-17-4-2-3-15(12-17)23(24,25)26/h2-13,29H,1H3,(H,27,31)(H,28,30).
What are the key properties of 2-methyl-3-oxo-N-[4-[3-(trifluoromethyl)phenyl]sulfinamoylphenyl]-4H-1,4-benzothiazine-6-carboxamide?
2-methyl-3-oxo-N-[4-[3-(trifluoromethyl)phenyl]sulfinamoylphenyl]-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 505.54 g/mol, XLogP of 5.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-N-[4-[3-(trifluoromethyl)phenyl]sulfinamoylphenyl]-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 162521403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).