[4-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate

C26H29NO6S — CID 87367870

IUPAC[4-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CN2CCO[C@@H](c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)C2)c(OC)c1
InChIInChI=1S/C26H29NO6S/c1-19-4-12-24(13-5-19)34(28,29)33-22-9-6-20(7-10-22)26-18-27(14-15-32-26)17-21-8-11-23(30-2)16-25(21)31-3/h4-13,16,26H,14-15,17-18H2,1-3H3/t26-/m1/s1
InChIKeyVSCHHABUMHPUQZ-AREMUKBSSA-N
MW483.59 g/mol
LogP4.35
Rot. Bonds8

About [4-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate

[4-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 87367870) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is [4-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate
PubChem CID87367870
Molecular FormulaC26H29NO6S
Molecular Weight483.59 g/mol
Exact Mass483.17
IUPAC Name[4-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CN2CCO[C@@H](c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)C2)c(OC)c1
InChIInChI=1S/C26H29NO6S/c1-19-4-12-24(13-5-19)34(28,29)33-22-9-6-20(7-10-22)26-18-27(14-15-32-26)17-21-8-11-23(30-2)16-25(21)31-3/h4-13,16,26H,14-15,17-18H2,1-3H3/t26-/m1/s1
InChIKeyVSCHHABUMHPUQZ-AREMUKBSSA-N
XLogP4.35
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(2R)-4-[(4-methoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate
CID 87367788
2-(4-chlorophenyl)-4-[(2,4-dimethoxyphenyl)methyl]morpholine
CID 77271449
4-[(2,4-dimethoxyphenyl)methyl]-2-(4-nitrophenyl)morpholine
CID 77271766
(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)morpholine
CID 67352745
ethyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate
CID 87367540
phenyl (2S)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]morpholine-4-carboxylate
CID 87366835
N-[[4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 46060121
(2S)-2-benzyl-4-[(2,4-dimethoxyphenyl)methyl]morpholine
CID 29024699
2-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4,5-dimethoxyphenol
CID 97063266
4-(3,4-dimethylphenyl)sulfonyl-2-(4-methoxyphenyl)morpholine
CID 110327242
4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-phenylmorpholine
CID 74237175
(2R)-2-(4-bromophenyl)-4-[(4-methoxyphenyl)methyl]morpholine
CID 67351459

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate (CID 87367870) is [4-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate is COc1ccc(CN2CCO[C@@H](c3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3)C2)c(OC)c1.
What is the InChIKey of [4-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is VSCHHABUMHPUQZ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H29NO6S/c1-19-4-12-24(13-5-19)34(28,29)33-22-9-6-20(7-10-22)26-18-27(14-15-32-26)17-21-8-11-23(30-2)16-25(21)31-3/h4-13,16,26H,14-15,17-18H2,1-3H3/t26-/m1/s1.
What are the key properties of [4-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate?
[4-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 483.59 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87367870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).