(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methyl-4-(4-methylphenyl)sulfonylmorpholine

C18H22FN3O3S — CID 166121569

IUPAC(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methyl-4-(4-methylphenyl)sulfonylmorpholine
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](c3cnn(C4CC4)c3F)C2)cc1
InChIInChI=1S/C18H22FN3O3S/c1-12-3-7-15(8-4-12)26(23,24)21-10-13(2)25-17(11-21)16-9-20-22(18(16)19)14-5-6-14/h3-4,7-9,13-14,17H,5-6,10-11H2,1-2H3/t13-,17-/m1/s1
InChIKeyMLTZUTPFUPXVJH-CXAGYDPISA-N
MW379.46 g/mol
LogP2.82
Rot. Bonds4

About (2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methyl-4-(4-methylphenyl)sulfonylmorpholine

(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methyl-4-(4-methylphenyl)sulfonylmorpholine (PubChem CID 166121569) has the molecular formula C18H22FN3O3S and a molecular weight of 379.46 g/mol. Its IUPAC name is (2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methyl-4-(4-methylphenyl)sulfonylmorpholine.

Molecular Properties

Compound Name(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methyl-4-(4-methylphenyl)sulfonylmorpholine
PubChem CID166121569
Molecular FormulaC18H22FN3O3S
Molecular Weight379.46 g/mol
Exact Mass379.14
IUPAC Name(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methyl-4-(4-methylphenyl)sulfonylmorpholine
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](c3cnn(C4CC4)c3F)C2)cc1
InChIInChI=1S/C18H22FN3O3S/c1-12-3-7-15(8-4-12)26(23,24)21-10-13(2)25-17(11-21)16-9-20-22(18(16)19)14-5-6-14/h3-4,7-9,13-14,17H,5-6,10-11H2,1-2H3/t13-,17-/m1/s1
InChIKeyMLTZUTPFUPXVJH-CXAGYDPISA-N
XLogP2.82
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methyl-4-(4-methylphenyl)sulfonylmorpholine?
The IUPAC name of (2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methyl-4-(4-methylphenyl)sulfonylmorpholine (CID 166121569) is (2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methyl-4-(4-methylphenyl)sulfonylmorpholine.
What is the SMILES notation for (2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methyl-4-(4-methylphenyl)sulfonylmorpholine?
The canonical SMILES for (2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methyl-4-(4-methylphenyl)sulfonylmorpholine is Cc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](c3cnn(C4CC4)c3F)C2)cc1.
What is the InChIKey of (2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methyl-4-(4-methylphenyl)sulfonylmorpholine?
The InChIKey is MLTZUTPFUPXVJH-CXAGYDPISA-N. The full InChI is InChI=1S/C18H22FN3O3S/c1-12-3-7-15(8-4-12)26(23,24)21-10-13(2)25-17(11-21)16-9-20-22(18(16)19)14-5-6-14/h3-4,7-9,13-14,17H,5-6,10-11H2,1-2H3/t13-,17-/m1/s1.
What are the key properties of (2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methyl-4-(4-methylphenyl)sulfonylmorpholine?
(2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methyl-4-(4-methylphenyl)sulfonylmorpholine has a molecular weight of 379.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-(1-cyclopropyl-5-fluoropyrazol-4-yl)-6-methyl-4-(4-methylphenyl)sulfonylmorpholine is sourced from PubChem (CID 166121569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).