1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropane-1-carbonitrile

C21H20F2N2O2S — CID 139542246

IUPAC1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cc(F)c(CN3CCC[C@H](c4ccccc4)S3(=O)=O)cc2F)CC1
InChIInChI=1S/C21H20F2N2O2S/c22-18-12-17(21(14-24)8-9-21)19(23)11-16(18)13-25-10-4-7-20(28(25,26)27)15-5-2-1-3-6-15/h1-3,5-6,11-12,20H,4,7-10,13H2/t20-/m1/s1
InChIKeyKWHNFUKIVQJOFA-HXUWFJFHSA-N
MW402.47 g/mol
LogP4.19
Rot. Bonds4

About 1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropane-1-carbonitrile

1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropane-1-carbonitrile (PubChem CID 139542246) has the molecular formula C21H20F2N2O2S and a molecular weight of 402.47 g/mol. Its IUPAC name is 1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropane-1-carbonitrile
PubChem CID139542246
Molecular FormulaC21H20F2N2O2S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cc(F)c(CN3CCC[C@H](c4ccccc4)S3(=O)=O)cc2F)CC1
InChIInChI=1S/C21H20F2N2O2S/c22-18-12-17(21(14-24)8-9-21)19(23)11-16(18)13-25-10-4-7-20(28(25,26)27)15-5-2-1-3-6-15/h1-3,5-6,11-12,20H,4,7-10,13H2/t20-/m1/s1
InChIKeyKWHNFUKIVQJOFA-HXUWFJFHSA-N
XLogP4.19
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
4-[(1,1-Dioxothiazinan-2-yl)methyl]-3-fluorobenzonitrile
CID 116814578
1-[(4-Tert-butylphenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine
CID 3347164
1-[[(3R)-3-phenyl-2-azaspiro[3.5]nonan-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
CID 164639285
1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile
CID 66581173
N-[[2-fluoro-4-(4-piperidyl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide hydrochloride
CID 86690650
N-[(2-fluoro-4-piperidin-4-ylphenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 86690651
N-[(4-cyano-2,5-difluorophenyl)methyl]-4-methyl-N-[(2-methylcyclohexyl)methyl]cyclohepta-1,3,5-triene-1-sulfonamide
CID 91197611
4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]benzonitrile
CID 117796430
(3S)-2-[(2-fluoro-4-phenylphenyl)methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 117796438
3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanenitrile
CID 118232468

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropane-1-carbonitrile (CID 139542246) is 1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropane-1-carbonitrile is N#CC1(c2cc(F)c(CN3CCC[C@H](c4ccccc4)S3(=O)=O)cc2F)CC1.
What is the InChIKey of 1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropane-1-carbonitrile?
The InChIKey is KWHNFUKIVQJOFA-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20F2N2O2S/c22-18-12-17(21(14-24)8-9-21)19(23)11-16(18)13-25-10-4-7-20(28(25,26)27)15-5-2-1-3-6-15/h1-3,5-6,11-12,20H,4,7-10,13H2/t20-/m1/s1.
What are the key properties of 1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropane-1-carbonitrile?
1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropane-1-carbonitrile has a molecular weight of 402.47 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 139542246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).