(2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]sulfonylmorpholine

C21H27NO3S — CID 157367793

IUPAC(2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]sulfonylmorpholine
SMILESCc1ccc(CCc2cccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)c2)cc1
InChIInChI=1S/C21H27NO3S/c1-16-7-9-19(10-8-16)11-12-20-5-4-6-21(13-20)26(23,24)22-14-17(2)25-18(3)15-22/h4-10,13,17-18H,11-12,14-15H2,1-3H3/t17-,18+
InChIKeyIDFYSOCWNUXZIB-HDICACEKSA-N
MW373.52 g/mol
LogP3.58
Rot. Bonds5

About (2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]sulfonylmorpholine

(2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]sulfonylmorpholine (PubChem CID 157367793) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]sulfonylmorpholine
PubChem CID157367793
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name(2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]sulfonylmorpholine
SMILESCc1ccc(CCc2cccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)c2)cc1
InChIInChI=1S/C21H27NO3S/c1-16-7-9-19(10-8-16)11-12-20-5-4-6-21(13-20)26(23,24)22-14-17(2)25-18(3)15-22/h4-10,13,17-18H,11-12,14-15H2,1-3H3/t17-,18+
InChIKeyIDFYSOCWNUXZIB-HDICACEKSA-N
XLogP3.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-6-methyl-4-(3-methylphenyl)sulfonylmorpholine
CID 110644224
(2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]morpholine
CID 59545831
(4-methylphenyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764714
2-(bromomethyl)-6-methyl-4-(3-methylphenyl)sulfonylmorpholine
CID 102938149
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-methylphenyl)methyl]aniline
CID 110826197
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile
CID 7510224
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one
CID 60872098
2,6-dimethyl-4-[(3-morpholin-4-ylsulfonylphenyl)methyl]morpholine
CID 18135067
1-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]ethanol
CID 104959833
1-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]propan-1-amine
CID 104959241
4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine
CID 65482577

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]sulfonylmorpholine?
The IUPAC name of (2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]sulfonylmorpholine (CID 157367793) is (2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]sulfonylmorpholine.
What is the SMILES notation for (2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]sulfonylmorpholine?
The canonical SMILES for (2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]sulfonylmorpholine is Cc1ccc(CCc2cccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)c2)cc1.
What is the InChIKey of (2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]sulfonylmorpholine?
The InChIKey is IDFYSOCWNUXZIB-HDICACEKSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-16-7-9-19(10-8-16)11-12-20-5-4-6-21(13-20)26(23,24)22-14-17(2)25-18(3)15-22/h4-10,13,17-18H,11-12,14-15H2,1-3H3/t17-,18+.
What are the key properties of (2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]sulfonylmorpholine?
(2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]sulfonylmorpholine has a molecular weight of 373.52 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-4-[3-[2-(4-methylphenyl)ethyl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 157367793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).