(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

C21H23F2NO2S — CID 145226482

IUPAC(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2CC2)cc1F
InChIInChI=1S/C21H23F2NO2S/c1-14-7-10-21(16-5-3-2-4-6-16)27(25,26)24(14)13-17-11-20(23)18(12-19(17)22)15-8-9-15/h2-6,11-12,14-15,21H,7-10,13H2,1H3/t14-,21+/m0/s1
InChIKeyQJXMCMKTXOKLFM-LHSJRXKWSA-N
MW391.48 g/mol
LogP4.90
Rot. Bonds4

About (3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (PubChem CID 145226482) has the molecular formula C21H23F2NO2S and a molecular weight of 391.48 g/mol. Its IUPAC name is (3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
PubChem CID145226482
Molecular FormulaC21H23F2NO2S
Molecular Weight391.48 g/mol
Exact Mass391.14
IUPAC Name(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2CC2)cc1F
InChIInChI=1S/C21H23F2NO2S/c1-14-7-10-21(16-5-3-2-4-6-16)27(25,26)24(14)13-17-11-20(23)18(12-19(17)22)15-8-9-15/h2-6,11-12,14-15,21H,7-10,13H2,1H3/t14-,21+/m0/s1
InChIKeyQJXMCMKTXOKLFM-LHSJRXKWSA-N
XLogP4.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide with MolForge

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Related Compounds

1-Benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine
CID 2324329
1-Benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine
CID 9443040
N-[4-(1-Acetyl-piperidin-4-yl)-2-fluoro-benzyl]-C-phenyl-N-(2,2,2-trifluoro-ethyl)-methanesulfonamide
CID 86690649
4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 89659461
N-[[2-fluoro-4-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 89659462
US9751873, Example 119
CID 118222965
US9751873, Example 116
CID 118223056
US9751873, Example 57
CID 118223097
US9751873, Example 101
CID 118223159
2-[(4-Fluorophenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51360646
2-Benzyl-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51359873
4-(4-Benzylpiperidin-1-yl)-2-[(4-methylphenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 51359903

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of (3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (CID 145226482) is (3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for (3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for (3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2CC2)cc1F.
What is the InChIKey of (3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The InChIKey is QJXMCMKTXOKLFM-LHSJRXKWSA-N. The full InChI is InChI=1S/C21H23F2NO2S/c1-14-7-10-21(16-5-3-2-4-6-16)27(25,26)24(14)13-17-11-20(23)18(12-19(17)22)15-8-9-15/h2-6,11-12,14-15,21H,7-10,13H2,1H3/t14-,21+/m0/s1.
What are the key properties of (3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
(3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide has a molecular weight of 391.48 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[(4-cyclopropyl-2,5-difluorophenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 145226482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).