(2R,6S)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,6-dimethylmorpholine

C12H19F2N3O3S — CID 51853523

IUPAC(2R,6S)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,6-dimethylmorpholine
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C12H19F2N3O3S/c1-7-5-16(6-8(2)20-7)21(18,19)11-9(3)15-17(10(11)4)12(13)14/h7-8,12H,5-6H2,1-4H3/t7-,8+
InChIKeyUGVFZGXOHQLCAL-OCAPTIKFSA-N
MW323.37 g/mol
LogP1.69
Rot. Bonds3

About (2R,6S)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,6-dimethylmorpholine

(2R,6S)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,6-dimethylmorpholine (PubChem CID 51853523) has the molecular formula C12H19F2N3O3S and a molecular weight of 323.37 g/mol. Its IUPAC name is (2R,6S)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2R,6S)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,6-dimethylmorpholine
PubChem CID51853523
Molecular FormulaC12H19F2N3O3S
Molecular Weight323.37 g/mol
Exact Mass323.11
IUPAC Name(2R,6S)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,6-dimethylmorpholine
SMILESCc1nn(C(F)F)c(C)c1S(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C12H19F2N3O3S/c1-7-5-16(6-8(2)20-7)21(18,19)11-9(3)15-17(10(11)4)12(13)14/h7-8,12H,5-6H2,1-4H3/t7-,8+
InChIKeyUGVFZGXOHQLCAL-OCAPTIKFSA-N
XLogP1.69
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,6-dimethylmorpholine
CID 16767831
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 99604016
1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-thiophen-2-ylsulfonylpiperazine
CID 17022458
1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022436
1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine
CID 46972416
1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 17022690
1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2-(2-pyrrolidin-1-ylethyl)piperidine
CID 46957212
(2S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2-(2-pyrrolidin-1-ylethyl)piperidine
CID 92604471
4-(3-methoxypyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1-propan-2-ylpyrazole
CID 131934907
N-[(3S,4R)-4-propan-2-yl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanesulfonamide
CID 70742820
2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 121184119
3,5-dichloro-4-(2,6-dimethylmorpholin-4-yl)sulfonylaniline
CID 43257069

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,6-dimethylmorpholine?
The IUPAC name of (2R,6S)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,6-dimethylmorpholine (CID 51853523) is (2R,6S)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,6-dimethylmorpholine.
What is the SMILES notation for (2R,6S)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,6-dimethylmorpholine?
The canonical SMILES for (2R,6S)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,6-dimethylmorpholine is Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of (2R,6S)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,6-dimethylmorpholine?
The InChIKey is UGVFZGXOHQLCAL-OCAPTIKFSA-N. The full InChI is InChI=1S/C12H19F2N3O3S/c1-7-5-16(6-8(2)20-7)21(18,19)11-9(3)15-17(10(11)4)12(13)14/h7-8,12H,5-6H2,1-4H3/t7-,8+.
What are the key properties of (2R,6S)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,6-dimethylmorpholine?
(2R,6S)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,6-dimethylmorpholine has a molecular weight of 323.37 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2,6-dimethylmorpholine is sourced from PubChem (CID 51853523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).