(2S,5S)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenylmorpholine

C18H21NO3S — CID 56931791

IUPAC(2S,5S)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenylmorpholine
SMILESC[C@H]1CO[C@H](CN1S(=O)(=O)C2=CC=C(C=C2)C)C3=CC=CC=C3
InChIInChI=1S/C18H21NO3S/c1-14-8-10-17(11-9-14)23(20,21)19-12-18(22-13-15(19)2)16-6-4-3-5-7-16/h3-11,15,18H,12-13H2,1-2H3/t15-,18+/m0/s1
InChIKeyDQUYUEBNQGKJOS-MAUKXSAKSA-N
MW331.40 g/mol
LogP3.00
Rot. Bonds3

About (2S,5S)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenylmorpholine

(2S,5S)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenylmorpholine (PubChem CID 56931791) has the molecular formula C18H21NO3S and a molecular weight of 331.40 g/mol. Its IUPAC name is (2S,5S)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenylmorpholine.

Molecular Properties

Compound Name(2S,5S)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenylmorpholine
PubChem CID56931791
Molecular FormulaC18H21NO3S
Molecular Weight331.40 g/mol
Exact Mass331.12
IUPAC Name(2S,5S)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenylmorpholine
SMILESC[C@H]1CO[C@H](CN1S(=O)(=O)C2=CC=C(C=C2)C)C3=CC=CC=C3
InChIInChI=1S/C18H21NO3S/c1-14-8-10-17(11-9-14)23(20,21)19-12-18(22-13-15(19)2)16-6-4-3-5-7-16/h3-11,15,18H,12-13H2,1-2H3/t15-,18+/m0/s1
InChIKeyDQUYUEBNQGKJOS-MAUKXSAKSA-N
XLogP3.00
TPSA55.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity473

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 4216489
2-(3-(Methylsulfonyl)phenyl)-4-propylmorpholine
CID 44443909
2-benzyl-4-methylidene-3-(phenylmethoxymethyl)-3H-1lambda6,2-benzothiazine 1,1-dioxide
CID 16746524
(1S,4S,7S)-5-methylidene-3-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3-azabicyclo[5.1.0]octane
CID 50919291
1,3-Oxazine, tetrahydro-3-((4-methylphenyl)sulfonyl)-6-(4-morpholinylmethyl)-2-phenyl-
CID 218558
6-(Methoxymethyl)-3-(4-methylbenzene-1-sulfonyl)-2-phenyl-1,3-oxazinane
CID 218606
4-fluoro-N-(2-(2-phenylmorpholino)ethyl)benzenesulfonamide
CID 16892685
2,4-difluoro-N-(4-(2-phenylmorpholino)butyl)benzenesulfonamide
CID 16892888
4-((2,5-Difluorophenyl)sulfonyl)-2-phenylmorpholine
CID 16895232
4-((2-Fluorophenyl)sulfonyl)-2-phenylmorpholine
CID 16895234
(6R,7S)-5-benzyl-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 25011628
3-[Bis(4-fluorophenyl)methoxy]-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 44357565

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenylmorpholine?
The IUPAC name of (2S,5S)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenylmorpholine (CID 56931791) is (2S,5S)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenylmorpholine.
What is the SMILES notation for (2S,5S)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenylmorpholine?
The canonical SMILES for (2S,5S)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenylmorpholine is C[C@H]1CO[C@H](CN1S(=O)(=O)C2=CC=C(C=C2)C)C3=CC=CC=C3.
What is the InChIKey of (2S,5S)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenylmorpholine?
The InChIKey is DQUYUEBNQGKJOS-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-14-8-10-17(11-9-14)23(20,21)19-12-18(22-13-15(19)2)16-6-4-3-5-7-16/h3-11,15,18H,12-13H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of (2S,5S)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenylmorpholine?
(2S,5S)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenylmorpholine has a molecular weight of 331.40 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-methyl-4-(4-methylphenyl)sulfonyl-2-phenylmorpholine is sourced from PubChem (CID 56931791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).