[2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone

C20H22F2N2O2S — CID 2313287

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)C[C@@H](C)O1
InChIInChI=1S/C20H22F2N2O2S/c1-13-11-24(12-14(2)26-13)19(25)17-5-3-4-6-18(17)23-15-7-9-16(10-8-15)27-20(21)22/h3-10,13-14,20,23H,11-12H2,1-2H3/t13-,14-/m1/s1
InChIKeySBDVFZIHJIAPTG-ZIAGYGMSSA-N
MW392.47 g/mol
LogP4.99
Rot. Bonds5

About [2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone

[2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 2313287) has the molecular formula C20H22F2N2O2S and a molecular weight of 392.47 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID2313287
Molecular FormulaC20H22F2N2O2S
Molecular Weight392.47 g/mol
Exact Mass392.14
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)C[C@@H](C)O1
InChIInChI=1S/C20H22F2N2O2S/c1-13-11-24(12-14(2)26-13)19(25)17-5-3-4-6-18(17)23-15-7-9-16(10-8-15)27-20(21)22/h3-10,13-14,20,23H,11-12H2,1-2H3/t13-,14-/m1/s1
InChIKeySBDVFZIHJIAPTG-ZIAGYGMSSA-N
XLogP4.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone with MolForge

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Related Compounds

1-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]ethanone
CID 52895268
azepan-1-yl-[2-[4-(difluoromethylsulfanyl)anilino]phenyl]methanone
CID 2313407
[2-[4-(difluoromethylsulfanyl)anilino]phenyl]-piperazin-1-ylmethanone
CID 1182724
[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-phenylmethanone
CID 112792151
2-[4-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55520479
(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylic acid
CID 1184280
(2S)-1-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]pyrrolidine-2-carboxylate
CID 6973014
2-[4-(difluoromethylsulfanyl)anilino]-N-methyl-N-propan-2-ylbenzamide
CID 112812209
(2,6-dimethylmorpholin-4-yl)-[2-(propylamino)phenyl]methanone
CID 62171334
N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]benzamide
CID 42888700
2-[4-(difluoromethylsulfanyl)anilino]-N-[2-(difluoromethylsulfanyl)phenyl]benzamide
CID 21179535
[2-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 23968528

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone (CID 2313287) is [2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)C[C@@H](C)O1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is SBDVFZIHJIAPTG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H22F2N2O2S/c1-13-11-24(12-14(2)26-13)19(25)17-5-3-4-6-18(17)23-15-7-9-16(10-8-15)27-20(21)22/h3-10,13-14,20,23H,11-12H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
[2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 392.47 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 2313287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).