4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol

C25H31F2NO4S — CID 118232717

IUPAC4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol
SMILESC[C@H]1CC[C@@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CCC(O)CC2)cc1F
InChIInChI=1S/C25H31F2NO4S/c1-17-7-8-24(18-5-3-2-4-6-18)33(31,32)28(17)15-19-13-23(27)21(14-22(19)26)25(16-29)11-9-20(30)10-12-25/h2-6,13-14,17,20,24,29-30H,7-12,15-16H2,1H3/t17-,20?,24-,25?/m0/s1
InChIKeyWSKAQNZUOHZWIK-OGGLSECESA-N
MW479.59 g/mol
LogP4.19
Rot. Bonds5

About 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol

4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol (PubChem CID 118232717) has the molecular formula C25H31F2NO4S and a molecular weight of 479.59 g/mol. Its IUPAC name is 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol
PubChem CID118232717
Molecular FormulaC25H31F2NO4S
Molecular Weight479.59 g/mol
Exact Mass479.19
IUPAC Name4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol
SMILESC[C@H]1CC[C@@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CCC(O)CC2)cc1F
InChIInChI=1S/C25H31F2NO4S/c1-17-7-8-24(18-5-3-2-4-6-18)33(31,32)28(17)15-19-13-23(27)21(14-22(19)26)25(16-29)11-9-20(30)10-12-25/h2-6,13-14,17,20,24,29-30H,7-12,15-16H2,1H3/t17-,20?,24-,25?/m0/s1
InChIKeyWSKAQNZUOHZWIK-OGGLSECESA-N
XLogP4.19
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 138
CID 118222917
US9751873, Example 113
CID 118222938
US9751873, Example 119
CID 118222965
US9751873, Example 132
CID 118222990
US9751873, Example 121
CID 118222992
US9751873, Example 134
CID 118223003
US9751873, Example 116
CID 118223056
US9751873, Example 135
CID 118223122
US9751873, Example 128
CID 118223127
US9751873, Example 137
CID 118223160
2-[2,5-Difluoro-4-[(3-methyl-6-phenylthiazinan-2-yl)methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol
CID 118227376

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol?
The IUPAC name of 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol (CID 118232717) is 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol.
What is the SMILES notation for 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol?
The canonical SMILES for 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol is C[C@H]1CC[C@@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(CO)CCC(O)CC2)cc1F.
What is the InChIKey of 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol?
The InChIKey is WSKAQNZUOHZWIK-OGGLSECESA-N. The full InChI is InChI=1S/C25H31F2NO4S/c1-17-7-8-24(18-5-3-2-4-6-18)33(31,32)28(17)15-19-13-23(27)21(14-22(19)26)25(16-29)11-9-20(30)10-12-25/h2-6,13-14,17,20,24,29-30H,7-12,15-16H2,1H3/t17-,20?,24-,25?/m0/s1.
What are the key properties of 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol?
4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol has a molecular weight of 479.59 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-difluoro-4-[[(3S,6S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(hydroxymethyl)cyclohexan-1-ol is sourced from PubChem (CID 118232717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).