[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol

C22H25F2NO3S — CID 129114847

IUPAC[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CC2)cc1F
InChIInChI=1S/C22H25F2NO3S/c1-15-7-8-21(16-5-3-2-4-6-16)29(27,28)25(15)13-17-11-20(24)18(12-19(17)23)22(14-26)9-10-22/h2-6,11-12,15,21,26H,7-10,13-14H2,1H3/t15-,21+/m0/s1
InChIKeyOOQTVKYJAJDIFT-YCRPNKLZSA-N
MW421.51 g/mol
LogP4.04
Rot. Bonds5

About [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol

[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol (PubChem CID 129114847) has the molecular formula C22H25F2NO3S and a molecular weight of 421.51 g/mol. Its IUPAC name is [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol
PubChem CID129114847
Molecular FormulaC22H25F2NO3S
Molecular Weight421.51 g/mol
Exact Mass421.15
IUPAC Name[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CC2)cc1F
InChIInChI=1S/C22H25F2NO3S/c1-15-7-8-21(16-5-3-2-4-6-16)29(27,28)25(15)13-17-11-20(24)18(12-19(17)23)22(14-26)9-10-22/h2-6,11-12,15,21,26H,7-10,13-14H2,1H3/t15-,21+/m0/s1
InChIKeyOOQTVKYJAJDIFT-YCRPNKLZSA-N
XLogP4.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol?
The IUPAC name of [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol (CID 129114847) is [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol?
The canonical SMILES for [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CC2)cc1F.
What is the InChIKey of [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol?
The InChIKey is OOQTVKYJAJDIFT-YCRPNKLZSA-N. The full InChI is InChI=1S/C22H25F2NO3S/c1-15-7-8-21(16-5-3-2-4-6-16)29(27,28)25(15)13-17-11-20(24)18(12-19(17)23)22(14-26)9-10-22/h2-6,11-12,15,21,26H,7-10,13-14H2,1H3/t15-,21+/m0/s1.
What are the key properties of [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol?
[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol has a molecular weight of 421.51 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropyl]methanol is sourced from PubChem (CID 129114847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).