N-[3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide

C25H32F2N2O4S2 — CID 123420291

IUPACN-[3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(NS(=O)C(C)(C)C)COC2)cc1F
InChIInChI=1S/C25H32F2N2O4S2/c1-17-10-11-23(18-8-6-5-7-9-18)35(31,32)29(17)14-19-12-22(27)20(13-21(19)26)25(15-33-16-25)28-34(30)24(2,3)4/h5-9,12-13,17,23,28H,10-11,14-16H2,1-4H3
InChIKeyHLMQUEZMLYSFOL-UHFFFAOYSA-N
MW526.67 g/mol
LogP4.30
Rot. Bonds6

About N-[3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide

N-[3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 123420291) has the molecular formula C25H32F2N2O4S2 and a molecular weight of 526.67 g/mol. Its IUPAC name is N-[3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID123420291
Molecular FormulaC25H32F2N2O4S2
Molecular Weight526.67 g/mol
Exact Mass526.18
IUPAC NameN-[3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(NS(=O)C(C)(C)C)COC2)cc1F
InChIInChI=1S/C25H32F2N2O4S2/c1-17-10-11-23(18-8-6-5-7-9-18)35(31,32)29(17)14-19-12-22(27)20(13-21(19)26)25(15-33-16-25)28-34(30)24(2,3)4/h5-9,12-13,17,23,28H,10-11,14-16H2,1-4H3
InChIKeyHLMQUEZMLYSFOL-UHFFFAOYSA-N
XLogP4.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide with MolForge

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Related Compounds

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol
CID 118222973
US9751873, Example 113
CID 118222938
US9751873, Example 119
CID 118222965
US9751873, Example 132
CID 118222990
US9751873, Example 116
CID 118223056
US9751873, Example 57
CID 118223097
1-(2,5-difluorophenyl)-N-(2-morpholino-2-(p-tolyl)ethyl)methanesulfonamide
CID 71796417
N-[(1R)-1-[4-[[(3R,4R)-4-(4-fluorophenyl)-3-methoxypiperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide
CID 89718530
N-[(1R)-1-[4-[[3-ethoxy-4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide
CID 117737657
N-[(1S)-2,2,2-trifluoro-1-[4-[[(3R,4R)-4-(4-fluorophenyl)-3-methoxypiperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
CID 117737880
N-[(1S)-2,2,2-trifluoro-1-[4-[[(3R,4R)-4-(4-fluorophenyl)-3-methoxypiperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide
CID 117737881
N-[(1R)-1-[4-[[3-(difluoromethoxy)-4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]ethyl]methanesulfonamide
CID 117737912

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide (CID 123420291) is N-[3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide is CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(NS(=O)C(C)(C)C)COC2)cc1F.
What is the InChIKey of N-[3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is HLMQUEZMLYSFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N2O4S2/c1-17-10-11-23(18-8-6-5-7-9-18)35(31,32)29(17)14-19-12-22(27)20(13-21(19)26)25(15-33-16-25)28-34(30)24(2,3)4/h5-9,12-13,17,23,28H,10-11,14-16H2,1-4H3.
What are the key properties of N-[3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide?
N-[3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 526.67 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,5-difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 123420291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).