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

C22H22F2N2O2S — CID 129114704

IUPAC1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C#N)CC2)cc1F
InChIInChI=1S/C22H22F2N2O2S/c1-15-7-8-21(16-5-3-2-4-6-16)29(27,28)26(15)13-17-11-20(24)18(12-19(17)23)22(14-25)9-10-22/h2-6,11-12,15,21H,7-10,13H2,1H3/t15-,21+/m0/s1
InChIKeyCXZZLXFYRAJBEN-YCRPNKLZSA-N
MW416.49 g/mol
LogP4.58
Rot. Bonds4

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

1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 129114704) has the molecular formula C22H22F2N2O2S and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile
PubChem CID129114704
Molecular FormulaC22H22F2N2O2S
Molecular Weight416.49 g/mol
Exact Mass416.14
IUPAC Name1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C#N)CC2)cc1F
InChIInChI=1S/C22H22F2N2O2S/c1-15-7-8-21(16-5-3-2-4-6-16)29(27,28)26(15)13-17-11-20(24)18(12-19(17)23)22(14-25)9-10-22/h2-6,11-12,15,21H,7-10,13H2,1H3/t15-,21+/m0/s1
InChIKeyCXZZLXFYRAJBEN-YCRPNKLZSA-N
XLogP4.58
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-Benzhydryl-4-(2,2,2-trifluoroethylsulfonyl)piperazine
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1-(Cyclopropylsulfonyl)-2-(4-fluorophenyl)piperidine
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1-[[(3R)-3-phenyl-2-azaspiro[3.5]nonan-2-yl]sulfonylmethyl]cyclopropane-1-carbonitrile
CID 164639285
[1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-1-ethylsulfonyl-2H-pyridin-1-ium-5-yl]methanamine
CID 22663729
1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile
CID 51351919
1-[4-[(5R,6R)-3-amino-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]cyclopropane-1-carbonitrile
CID 51352471
(2S)-1-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-2-methylpiperidine
CID 58755506
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-(4-Cyano-2-fluorobenzyl)-4-fluoro-N-(pentan-3-yl)benzenesulfonamide
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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]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile (CID 129114704) is 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(C#N)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]cyclopropane-1-carbonitrile?
The InChIKey is CXZZLXFYRAJBEN-YCRPNKLZSA-N. The full InChI is InChI=1S/C22H22F2N2O2S/c1-15-7-8-21(16-5-3-2-4-6-16)29(27,28)26(15)13-17-11-20(24)18(12-19(17)23)22(14-25)9-10-22/h2-6,11-12,15,21H,7-10,13H2,1H3/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]cyclopropane-1-carbonitrile?
1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 416.49 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 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]cyclopropane-1-carbonitrile is sourced from PubChem (CID 129114704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).