4-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-6-phenylmorpholine

C21H23N3O3S — CID 86870426

IUPAC4-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-6-phenylmorpholine
SMILESCC1CN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)CC(c2ccccc2)O1
InChIInChI=1S/C21H23N3O3S/c1-17-13-24(16-21(27-17)19-10-6-3-7-11-19)28(25,26)20-12-22-23(15-20)14-18-8-4-2-5-9-18/h2-12,15,17,21H,13-14,16H2,1H3
InChIKeyQGXQHLPCTRIVTP-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.08
Rot. Bonds5

About 4-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-6-phenylmorpholine

4-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-6-phenylmorpholine (PubChem CID 86870426) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-6-phenylmorpholine.

Molecular Properties

Compound Name4-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-6-phenylmorpholine
PubChem CID86870426
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name4-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-6-phenylmorpholine
SMILESCC1CN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)CC(c2ccccc2)O1
InChIInChI=1S/C21H23N3O3S/c1-17-13-24(16-21(27-17)19-10-6-3-7-11-19)28(25,26)20-12-22-23(15-20)14-18-8-4-2-5-9-18/h2-12,15,17,21H,13-14,16H2,1H3
InChIKeyQGXQHLPCTRIVTP-UHFFFAOYSA-N
XLogP3.08
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5S)-4-(1-benzylpyrazol-4-yl)sulfonyl-2,5-dimethylmorpholine
CID 98750623
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpyrazol-1-yl]ethanamine
CID 104961664
2-methyl-6-phenyl-4-(2-phenylethylsulfonyl)morpholine
CID 47958840
(2S,6S)-2-methyl-4-(4-nitrophenyl)sulfonyl-6-phenylmorpholine
CID 95220723
N-[4-(2-methyl-6-phenylmorpholin-4-yl)sulfonylphenyl]acetamide
CID 47958927
4-(4-fluoro-3-methylphenyl)sulfonyl-2-methyl-6-phenylmorpholine
CID 110369020
1-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-2,3-dihydroindole
CID 86870315
[(2R,3S)-1-(1-benzylpyrazol-4-yl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 125146183
1-benzyl-4-[(2R,6R)-4-iodo-6-methyloxan-2-yl]pyrazole
CID 166123054
2-methyl-4-[(4-methylphenyl)methylsulfonyl]-6-phenylmorpholine
CID 110369031
(2S)-4-(1-methylpyrazol-4-yl)sulfonyl-2-phenylmorpholine
CID 96545659
2-[4-(1-benzylpyrazol-4-yl)sulfonylpiperazin-1-yl]-1,3-thiazole
CID 86870379

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-6-phenylmorpholine?
The IUPAC name of 4-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-6-phenylmorpholine (CID 86870426) is 4-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-6-phenylmorpholine.
What is the SMILES notation for 4-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-6-phenylmorpholine?
The canonical SMILES for 4-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-6-phenylmorpholine is CC1CN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)CC(c2ccccc2)O1.
What is the InChIKey of 4-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-6-phenylmorpholine?
The InChIKey is QGXQHLPCTRIVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-17-13-24(16-21(27-17)19-10-6-3-7-11-19)28(25,26)20-12-22-23(15-20)14-18-8-4-2-5-9-18/h2-12,15,17,21H,13-14,16H2,1H3.
What are the key properties of 4-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-6-phenylmorpholine?
4-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-6-phenylmorpholine has a molecular weight of 397.50 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-6-phenylmorpholine is sourced from PubChem (CID 86870426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).