1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]cyclopropane-1-carbonitrile

C21H21FN2O2S — CID 139542150

IUPAC1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(CN3CCC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C21H21FN2O2S/c22-19-13-18(21(15-23)10-11-21)9-8-17(19)14-24-12-4-7-20(27(24,25)26)16-5-2-1-3-6-16/h1-3,5-6,8-9,13,20H,4,7,10-12,14H2/t20-/m1/s1
InChIKeyWWOKQFGIHHXODE-HXUWFJFHSA-N
MW384.48 g/mol
LogP4.05
Rot. Bonds4

About 1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]cyclopropane-1-carbonitrile

1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]cyclopropane-1-carbonitrile (PubChem CID 139542150) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]cyclopropane-1-carbonitrile
PubChem CID139542150
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(CN3CCC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C21H21FN2O2S/c22-19-13-18(21(15-23)10-11-21)9-8-17(19)14-24-12-4-7-20(27(24,25)26)16-5-2-1-3-6-16/h1-3,5-6,8-9,13,20H,4,7,10-12,14H2/t20-/m1/s1
InChIKeyWWOKQFGIHHXODE-HXUWFJFHSA-N
XLogP4.05
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

1-Benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine
CID 9443040
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-(Benzylsulfonyl)-4-(2-fluorobenzyl)piperazine
CID 770540
1-Benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine
CID 1340077
1-[(4-Tert-butylphenyl)methyl]-4-(3-fluorophenyl)sulfonylpiperazine
CID 3347164
1-Benzyl-4-[(4-fluorobenzyl)sulfonyl]piperazine
CID 17741084
1-Benzyl-4-[(2-fluorobenzyl)sulfonyl]piperazine
CID 17741168
1-(Cyclopropylsulfonyl)-2-(4-fluorophenyl)piperidine
CID 56899653
1-[[(3R)-3-phenyl-2-azaspiro[3.5]nonan-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
CID 164639285
2-[3-[1-(4-Fluorophenyl)sulfonylpiperidin-2-yl]phenyl]acetonitrile
CID 71153860

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]cyclopropane-1-carbonitrile (CID 139542150) is 1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]cyclopropane-1-carbonitrile is N#CC1(c2ccc(CN3CCC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1.
What is the InChIKey of 1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]cyclopropane-1-carbonitrile?
The InChIKey is WWOKQFGIHHXODE-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c22-19-13-18(21(15-23)10-11-21)9-8-17(19)14-24-12-4-7-20(27(24,25)26)16-5-2-1-3-6-16/h1-3,5-6,8-9,13,20H,4,7,10-12,14H2/t20-/m1/s1.
What are the key properties of 1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]cyclopropane-1-carbonitrile?
1-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-3-fluorophenyl]cyclopropane-1-carbonitrile has a molecular weight of 384.48 g/mol, XLogP of 4.05, 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]-3-fluorophenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 139542150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).