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

C25H32F2N2O4S2 — CID 129115009

IUPACN-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide
SMILESC[C@H]1CC[C@H](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/t17-,23+,34?/m0/s1
InChIKeyHLMQUEZMLYSFOL-IOTIKZQJSA-N
MW526.67 g/mol
LogP4.30
Rot. Bonds6

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

N-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 129115009) has the molecular formula C25H32F2N2O4S2 and a molecular weight of 526.67 g/mol. Its IUPAC name is N-[3-[2,5-difluoro-4-[[(3S,6R)-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-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID129115009
Molecular FormulaC25H32F2N2O4S2
Molecular Weight526.67 g/mol
Exact Mass526.18
IUPAC NameN-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide
SMILESC[C@H]1CC[C@H](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/t17-,23+,34?/m0/s1
InChIKeyHLMQUEZMLYSFOL-IOTIKZQJSA-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-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2,5-difluoro-4-[[(3S,6R)-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-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide (CID 129115009) is N-[3-[2,5-difluoro-4-[[(3S,6R)-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-[[(3S,6R)-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-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide is C[C@H]1CC[C@H](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-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is HLMQUEZMLYSFOL-IOTIKZQJSA-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/t17-,23+,34?/m0/s1.
What are the key properties of N-[3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide?
N-[3-[2,5-difluoro-4-[[(3S,6R)-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-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 129115009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).