N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-fluoro-4-(4-fluoro-2-methylphenyl)benzamide

C21H22F2N2O4S — CID 99808858

IUPACN-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-fluoro-4-(4-fluoro-2-methylphenyl)benzamide
SMILESCc1cc(F)ccc1-c1ccc(C(=O)N[C@H](C)C(=O)N2CCS(=O)(=O)CC2)cc1F
InChIInChI=1S/C21H22F2N2O4S/c1-13-11-16(22)4-6-17(13)18-5-3-15(12-19(18)23)20(26)24-14(2)21(27)25-7-9-30(28,29)10-8-25/h3-6,11-12,14H,7-10H2,1-2H3,(H,24,26)/t14-/m1/s1
InChIKeyOFXTZONYUGQOFK-CQSZACIVSA-N
MW436.48 g/mol
LogP2.32
Rot. Bonds4

About N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-fluoro-4-(4-fluoro-2-methylphenyl)benzamide

N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-fluoro-4-(4-fluoro-2-methylphenyl)benzamide (PubChem CID 99808858) has the molecular formula C21H22F2N2O4S and a molecular weight of 436.48 g/mol. Its IUPAC name is N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-fluoro-4-(4-fluoro-2-methylphenyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-fluoro-4-(4-fluoro-2-methylphenyl)benzamide
PubChem CID99808858
Molecular FormulaC21H22F2N2O4S
Molecular Weight436.48 g/mol
Exact Mass436.13
IUPAC NameN-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-fluoro-4-(4-fluoro-2-methylphenyl)benzamide
SMILESCc1cc(F)ccc1-c1ccc(C(=O)N[C@H](C)C(=O)N2CCS(=O)(=O)CC2)cc1F
InChIInChI=1S/C21H22F2N2O4S/c1-13-11-16(22)4-6-17(13)18-5-3-15(12-19(18)23)20(26)24-14(2)21(27)25-7-9-30(28,29)10-8-25/h3-6,11-12,14H,7-10H2,1-2H3,(H,24,26)/t14-/m1/s1
InChIKeyOFXTZONYUGQOFK-CQSZACIVSA-N
XLogP2.32
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2,4-difluorobenzamide
CID 95149568
3-fluoro-4-methyl-N-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide
CID 94817707
2-cyclopropyl-2-[[3-fluoro-4-(4-fluoro-2-methylphenyl)benzoyl]amino]acetic acid
CID 119213700
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-4-phenoxybenzamide
CID 56533555
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide
CID 56581124
[3-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]-piperazin-1-ylmethanone
CID 119401901
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 56533470
N'-(4-cyanobenzoyl)-3-fluoro-4-(4-fluoro-2-methylphenyl)benzohydrazide
CID 166209290
3-fluoro-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide
CID 110347745
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 56533188
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
CID 56581097
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzamide
CID 56544612

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-fluoro-4-(4-fluoro-2-methylphenyl)benzamide?
The IUPAC name of N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-fluoro-4-(4-fluoro-2-methylphenyl)benzamide (CID 99808858) is N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-fluoro-4-(4-fluoro-2-methylphenyl)benzamide.
What is the SMILES notation for N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-fluoro-4-(4-fluoro-2-methylphenyl)benzamide?
The canonical SMILES for N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-fluoro-4-(4-fluoro-2-methylphenyl)benzamide is Cc1cc(F)ccc1-c1ccc(C(=O)N[C@H](C)C(=O)N2CCS(=O)(=O)CC2)cc1F.
What is the InChIKey of N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-fluoro-4-(4-fluoro-2-methylphenyl)benzamide?
The InChIKey is OFXTZONYUGQOFK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22F2N2O4S/c1-13-11-16(22)4-6-17(13)18-5-3-15(12-19(18)23)20(26)24-14(2)21(27)25-7-9-30(28,29)10-8-25/h3-6,11-12,14H,7-10H2,1-2H3,(H,24,26)/t14-/m1/s1.
What are the key properties of N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-fluoro-4-(4-fluoro-2-methylphenyl)benzamide?
N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-fluoro-4-(4-fluoro-2-methylphenyl)benzamide has a molecular weight of 436.48 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-fluoro-4-(4-fluoro-2-methylphenyl)benzamide is sourced from PubChem (CID 99808858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).