(2S)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine

C20H22F3NO4S — CID 95366969

IUPAC(2S)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCO[C@@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H22F3NO4S/c1-13-10-17(27-3)19(11-14(13)2)29(25,26)24-8-9-28-18(12-24)15-4-6-16(7-5-15)20(21,22)23/h4-7,10-11,18H,8-9,12H2,1-3H3/t18-/m1/s1
InChIKeyANFWJECJCRWFSZ-GOSISDBHSA-N
MW429.46 g/mol
LogP4.09
Rot. Bonds4

About (2S)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine

(2S)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine (PubChem CID 95366969) has the molecular formula C20H22F3NO4S and a molecular weight of 429.46 g/mol. Its IUPAC name is (2S)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine.

Molecular Properties

Compound Name(2S)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine
PubChem CID95366969
Molecular FormulaC20H22F3NO4S
Molecular Weight429.46 g/mol
Exact Mass429.12
IUPAC Name(2S)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCO[C@@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H22F3NO4S/c1-13-10-17(27-3)19(11-14(13)2)29(25,26)24-8-9-28-18(12-24)15-4-6-16(7-5-15)20(21,22)23/h4-7,10-11,18H,8-9,12H2,1-3H3/t18-/m1/s1
InChIKeyANFWJECJCRWFSZ-GOSISDBHSA-N
XLogP4.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-4-(4-methoxy-2,5-dimethylphenyl)sulfonylmorpholine
CID 110327129
4-(2,5-dimethoxyphenyl)sulfonyl-2-(4-fluorophenyl)morpholine
CID 110326792
4-(5-chloro-2-methoxyphenyl)sulfonyl-2-(4-fluorophenyl)morpholine
CID 110326818
2-(4-methoxyphenyl)-4-(2-methylphenyl)sulfonylmorpholine
CID 110327287
(2R)-4-(5-chloro-2-methoxyphenyl)sulfonyl-2-phenylmorpholine
CID 42109148
1-(2-methoxy-4,5-dimethylphenyl)sulfonyl-3-(4-methoxyphenyl)pyrrolidine
CID 121084274
4-(2,5-dimethoxyphenyl)sulfonyl-2-(4-ethylphenyl)morpholine
CID 110364059
4-(3,4-dimethylphenyl)sulfonyl-2-(4-methoxyphenyl)morpholine
CID 110327242
(2S)-4-pyridin-3-ylsulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine
CID 95366963
[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 97350041
2-(4-methylphenyl)-4-(4-methylphenyl)sulfonylmorpholine
CID 110326567
4-(2-ethoxy-5-methylphenyl)sulfonyl-2-phenylmorpholine
CID 16895275

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine?
The IUPAC name of (2S)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine (CID 95366969) is (2S)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine.
What is the SMILES notation for (2S)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine?
The canonical SMILES for (2S)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine is COc1cc(C)c(C)cc1S(=O)(=O)N1CCO[C@@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (2S)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine?
The InChIKey is ANFWJECJCRWFSZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22F3NO4S/c1-13-10-17(27-3)19(11-14(13)2)29(25,26)24-8-9-28-18(12-24)15-4-6-16(7-5-15)20(21,22)23/h4-7,10-11,18H,8-9,12H2,1-3H3/t18-/m1/s1.
What are the key properties of (2S)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine?
(2S)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine has a molecular weight of 429.46 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenyl]morpholine is sourced from PubChem (CID 95366969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).