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

C22H23FN2O2S — CID 129114995

IUPAC1-[3-fluoro-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)N1Cc1ccc(C2(C#N)CC2)cc1F
InChIInChI=1S/C22H23FN2O2S/c1-16-7-10-21(17-5-3-2-4-6-17)28(26,27)25(16)14-18-8-9-19(13-20(18)23)22(15-24)11-12-22/h2-6,8-9,13,16,21H,7,10-12,14H2,1H3/t16-,21+/m0/s1
InChIKeyFWTOTHUWLROCAS-HRAATJIYSA-N
MW398.50 g/mol
LogP4.44
Rot. Bonds4

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

1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 129114995) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile
PubChem CID129114995
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC Name1-[3-fluoro-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)N1Cc1ccc(C2(C#N)CC2)cc1F
InChIInChI=1S/C22H23FN2O2S/c1-16-7-10-21(17-5-3-2-4-6-17)28(26,27)25(16)14-18-8-9-19(13-20(18)23)22(15-24)11-12-22/h2-6,8-9,13,16,21H,7,10-12,14H2,1H3/t16-,21+/m0/s1
InChIKeyFWTOTHUWLROCAS-HRAATJIYSA-N
XLogP4.44
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile (CID 129114995) is 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-fluoro-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)N1Cc1ccc(C2(C#N)CC2)cc1F.
What is the InChIKey of 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is FWTOTHUWLROCAS-HRAATJIYSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c1-16-7-10-21(17-5-3-2-4-6-17)28(26,27)25(16)14-18-8-9-19(13-20(18)23)22(15-24)11-12-22/h2-6,8-9,13,16,21H,7,10-12,14H2,1H3/t16-,21+/m0/s1.
What are the key properties of 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile?
1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 398.50 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 129114995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).