(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-(1H-pyrazol-4-ylsulfonyl)morpholine

C20H19N3O5S — CID 155914836

IUPAC(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-(1H-pyrazol-4-ylsulfonyl)morpholine
SMILESO=S(=O)(c1cn[nH]c1)N1C[C@@H](c2ccccc2)O[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H19N3O5S/c24-29(25,16-9-21-22-10-16)23-11-19(14-4-2-1-3-5-14)28-20(12-23)15-6-7-17-18(8-15)27-13-26-17/h1-10,19-20H,11-13H2,(H,21,22)/t19-,20+/m0/s1
InChIKeyHZNNECANCZYUSN-VQTJNVASSA-N
MW413.46 g/mol
LogP2.64
Rot. Bonds4

About (2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-(1H-pyrazol-4-ylsulfonyl)morpholine

(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-(1H-pyrazol-4-ylsulfonyl)morpholine (PubChem CID 155914836) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is (2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-(1H-pyrazol-4-ylsulfonyl)morpholine.

Molecular Properties

Compound Name(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-(1H-pyrazol-4-ylsulfonyl)morpholine
PubChem CID155914836
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-(1H-pyrazol-4-ylsulfonyl)morpholine
SMILESO=S(=O)(c1cn[nH]c1)N1C[C@@H](c2ccccc2)O[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H19N3O5S/c24-29(25,16-9-21-22-10-16)23-11-19(14-4-2-1-3-5-14)28-20(12-23)15-6-7-17-18(8-15)27-13-26-17/h1-10,19-20H,11-13H2,(H,21,22)/t19-,20+/m0/s1
InChIKeyHZNNECANCZYUSN-VQTJNVASSA-N
XLogP2.64
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-2-phenyl-4-(1H-pyrazol-4-ylsulfonyl)piperazine
CID 110097833
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 155508809
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 155494834
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1-ethylpyrazol-4-yl)methanone
CID 155503406
2-(1H-pyrazol-4-ylsulfonyl)-1,3-dihydroisoindole
CID 55049245
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 155501846
4-(1,3-benzodioxol-5-ylsulfonyl)-2-(4-fluorophenyl)morpholine
CID 110326793
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 155915678
2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid
CID 155971696
1-(2-chlorophenyl)-4-(1H-pyrazol-4-ylsulfonyl)piperazine
CID 60916370
(3S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766609
(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]morpholine
CID 155915214

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-(1H-pyrazol-4-ylsulfonyl)morpholine?
The IUPAC name of (2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-(1H-pyrazol-4-ylsulfonyl)morpholine (CID 155914836) is (2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-(1H-pyrazol-4-ylsulfonyl)morpholine.
What is the SMILES notation for (2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-(1H-pyrazol-4-ylsulfonyl)morpholine?
The canonical SMILES for (2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-(1H-pyrazol-4-ylsulfonyl)morpholine is O=S(=O)(c1cn[nH]c1)N1C[C@@H](c2ccccc2)O[C@@H](c2ccc3c(c2)OCO3)C1.
What is the InChIKey of (2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-(1H-pyrazol-4-ylsulfonyl)morpholine?
The InChIKey is HZNNECANCZYUSN-VQTJNVASSA-N. The full InChI is InChI=1S/C20H19N3O5S/c24-29(25,16-9-21-22-10-16)23-11-19(14-4-2-1-3-5-14)28-20(12-23)15-6-7-17-18(8-15)27-13-26-17/h1-10,19-20H,11-13H2,(H,21,22)/t19-,20+/m0/s1.
What are the key properties of (2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-(1H-pyrazol-4-ylsulfonyl)morpholine?
(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-(1H-pyrazol-4-ylsulfonyl)morpholine has a molecular weight of 413.46 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-(1H-pyrazol-4-ylsulfonyl)morpholine is sourced from PubChem (CID 155914836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).