(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfonylmorpholine

C16H19F2N3O3S — CID 166122905

IUPAC(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfonylmorpholine
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](c3cnn(C(F)F)c3)C2)cc1
InChIInChI=1S/C16H19F2N3O3S/c1-11-3-5-14(6-4-11)25(22,23)20-8-12(2)24-15(10-20)13-7-19-21(9-13)16(17)18/h3-7,9,12,15-16H,8,10H2,1-2H3/t12-,15-/m1/s1
InChIKeyASYQBGPKTHLNGF-IUODEOHRSA-N
MW371.41 g/mol
LogP2.74
Rot. Bonds4

About (2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfonylmorpholine

(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfonylmorpholine (PubChem CID 166122905) has the molecular formula C16H19F2N3O3S and a molecular weight of 371.41 g/mol. Its IUPAC name is (2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfonylmorpholine.

Molecular Properties

Compound Name(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfonylmorpholine
PubChem CID166122905
Molecular FormulaC16H19F2N3O3S
Molecular Weight371.41 g/mol
Exact Mass371.11
IUPAC Name(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfonylmorpholine
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](c3cnn(C(F)F)c3)C2)cc1
InChIInChI=1S/C16H19F2N3O3S/c1-11-3-5-14(6-4-11)25(22,23)20-8-12(2)24-15(10-20)13-7-19-21(9-13)16(17)18/h3-7,9,12,15-16H,8,10H2,1-2H3/t12-,15-/m1/s1
InChIKeyASYQBGPKTHLNGF-IUODEOHRSA-N
XLogP2.74
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.74
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-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfonylmorpholine?
The IUPAC name of (2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfonylmorpholine (CID 166122905) is (2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfonylmorpholine.
What is the SMILES notation for (2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfonylmorpholine?
The canonical SMILES for (2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfonylmorpholine is Cc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](c3cnn(C(F)F)c3)C2)cc1.
What is the InChIKey of (2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfonylmorpholine?
The InChIKey is ASYQBGPKTHLNGF-IUODEOHRSA-N. The full InChI is InChI=1S/C16H19F2N3O3S/c1-11-3-5-14(6-4-11)25(22,23)20-8-12(2)24-15(10-20)13-7-19-21(9-13)16(17)18/h3-7,9,12,15-16H,8,10H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of (2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfonylmorpholine?
(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfonylmorpholine has a molecular weight of 371.41 g/mol, XLogP of 2.74, 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-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfonylmorpholine is sourced from PubChem (CID 166122905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).