2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-(4-methylphenyl)sulfonylmorpholine

C18H21F2N3O3S — CID 166122770

IUPAC2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-(4-methylphenyl)sulfonylmorpholine
SMILESCc1ccc(S(=O)(=O)N2CC(c3cnn(C(F)F)c3)OC(C3CC3)C2)cc1
InChIInChI=1S/C18H21F2N3O3S/c1-12-2-6-15(7-3-12)27(24,25)22-10-16(13-4-5-13)26-17(11-22)14-8-21-23(9-14)18(19)20/h2-3,6-9,13,16-18H,4-5,10-11H2,1H3
InChIKeyYFBQNDGMRXCAPP-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.13
Rot. Bonds5

About 2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-(4-methylphenyl)sulfonylmorpholine

2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-(4-methylphenyl)sulfonylmorpholine (PubChem CID 166122770) has the molecular formula C18H21F2N3O3S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-(4-methylphenyl)sulfonylmorpholine.

Molecular Properties

Compound Name2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-(4-methylphenyl)sulfonylmorpholine
PubChem CID166122770
Molecular FormulaC18H21F2N3O3S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-(4-methylphenyl)sulfonylmorpholine
SMILESCc1ccc(S(=O)(=O)N2CC(c3cnn(C(F)F)c3)OC(C3CC3)C2)cc1
InChIInChI=1S/C18H21F2N3O3S/c1-12-2-6-15(7-3-12)27(24,25)22-10-16(13-4-5-13)26-17(11-22)14-8-21-23(9-14)18(19)20/h2-3,6-9,13,16-18H,4-5,10-11H2,1H3
InChIKeyYFBQNDGMRXCAPP-UHFFFAOYSA-N
XLogP3.13
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-(4-methylphenyl)sulfonylmorpholine?
The IUPAC name of 2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-(4-methylphenyl)sulfonylmorpholine (CID 166122770) is 2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-(4-methylphenyl)sulfonylmorpholine.
What is the SMILES notation for 2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-(4-methylphenyl)sulfonylmorpholine?
The canonical SMILES for 2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-(4-methylphenyl)sulfonylmorpholine is Cc1ccc(S(=O)(=O)N2CC(c3cnn(C(F)F)c3)OC(C3CC3)C2)cc1.
What is the InChIKey of 2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-(4-methylphenyl)sulfonylmorpholine?
The InChIKey is YFBQNDGMRXCAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O3S/c1-12-2-6-15(7-3-12)27(24,25)22-10-16(13-4-5-13)26-17(11-22)14-8-21-23(9-14)18(19)20/h2-3,6-9,13,16-18H,4-5,10-11H2,1H3.
What are the key properties of 2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-(4-methylphenyl)sulfonylmorpholine?
2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-(4-methylphenyl)sulfonylmorpholine has a molecular weight of 397.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-[1-(difluoromethyl)pyrazol-4-yl]-4-(4-methylphenyl)sulfonylmorpholine is sourced from PubChem (CID 166122770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).