(2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine

C21H25NO3S — CID 170172684

IUPAC(2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
SMILESCc1ccc(S(=O)(=O)N2C[C@H](/C=C/c3ccccc3)O[C@@H](C)[C@H]2C)cc1
InChIInChI=1S/C21H25NO3S/c1-16-9-13-21(14-10-16)26(23,24)22-15-20(25-18(3)17(22)2)12-11-19-7-5-4-6-8-19/h4-14,17-18,20H,15H2,1-3H3/b12-11+/t17-,18+,20+/m1/s1
InChIKeyUWIMOOYTJPGRPB-CNWOLVFCSA-N
MW371.50 g/mol
LogP3.87
Rot. Bonds4

About (2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine

(2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine (PubChem CID 170172684) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is (2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine.

Molecular Properties

Compound Name(2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
PubChem CID170172684
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name(2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
SMILESCc1ccc(S(=O)(=O)N2C[C@H](/C=C/c3ccccc3)O[C@@H](C)[C@H]2C)cc1
InChIInChI=1S/C21H25NO3S/c1-16-9-13-21(14-10-16)26(23,24)22-15-20(25-18(3)17(22)2)12-11-19-7-5-4-6-8-19/h4-14,17-18,20H,15H2,1-3H3/b12-11+/t17-,18+,20+/m1/s1
InChIKeyUWIMOOYTJPGRPB-CNWOLVFCSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine
CID 175950133
4-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]morpholine
CID 162411653
(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane
CID 16731482
(2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]-2,5-dihydropyrrole
CID 134926258
5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]piperidine
CID 102436377
(3R,5R)-3-chloro-1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]piperidine
CID 51033124
(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine
CID 15252099
9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane
CID 165177345
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(2E)-2-[1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylethenyl]pyrrolidin-3-ylidene]-N,N-diphenylacetamide
CID 24767355
(2R,5S)-2-(2,4-dichlorophenyl)-3-(4-nitrophenyl)sulfonyl-5-[(E)-2-phenylethenyl]-1,3-oxazolidine
CID 66552319
5-(benzenesulfonyl)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyridine
CID 102187809

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine?
The IUPAC name of (2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine (CID 170172684) is (2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine.
What is the SMILES notation for (2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine?
The canonical SMILES for (2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine is Cc1ccc(S(=O)(=O)N2C[C@H](/C=C/c3ccccc3)O[C@@H](C)[C@H]2C)cc1.
What is the InChIKey of (2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine?
The InChIKey is UWIMOOYTJPGRPB-CNWOLVFCSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-16-9-13-21(14-10-16)26(23,24)22-15-20(25-18(3)17(22)2)12-11-19-7-5-4-6-8-19/h4-14,17-18,20H,15H2,1-3H3/b12-11+/t17-,18+,20+/m1/s1.
What are the key properties of (2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine?
(2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine has a molecular weight of 371.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-2,3-dimethyl-4-(4-methylphenyl)sulfonyl-6-[(E)-2-phenylethenyl]morpholine is sourced from PubChem (CID 170172684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).