(2S,5S)-4-(1-benzylpyrazol-4-yl)sulfonyl-2,5-dimethylmorpholine

C16H21N3O3S — CID 98750623

IUPAC(2S,5S)-4-(1-benzylpyrazol-4-yl)sulfonyl-2,5-dimethylmorpholine
SMILESC[C@H]1CN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)[C@@H](C)CO1
InChIInChI=1S/C16H21N3O3S/c1-13-12-22-14(2)9-19(13)23(20,21)16-8-17-18(11-16)10-15-6-4-3-5-7-15/h3-8,11,13-14H,9-10,12H2,1-2H3/t13-,14-/m0/s1
InChIKeyHTDYKVKROVPYPK-KBPBESRZSA-N
MW335.43 g/mol
LogP1.73
Rot. Bonds4

About (2S,5S)-4-(1-benzylpyrazol-4-yl)sulfonyl-2,5-dimethylmorpholine

(2S,5S)-4-(1-benzylpyrazol-4-yl)sulfonyl-2,5-dimethylmorpholine (PubChem CID 98750623) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is (2S,5S)-4-(1-benzylpyrazol-4-yl)sulfonyl-2,5-dimethylmorpholine.

Molecular Properties

Compound Name(2S,5S)-4-(1-benzylpyrazol-4-yl)sulfonyl-2,5-dimethylmorpholine
PubChem CID98750623
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name(2S,5S)-4-(1-benzylpyrazol-4-yl)sulfonyl-2,5-dimethylmorpholine
SMILESC[C@H]1CN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)[C@@H](C)CO1
InChIInChI=1S/C16H21N3O3S/c1-13-12-22-14(2)9-19(13)23(20,21)16-8-17-18(11-16)10-15-6-4-3-5-7-15/h3-8,11,13-14H,9-10,12H2,1-2H3/t13-,14-/m0/s1
InChIKeyHTDYKVKROVPYPK-KBPBESRZSA-N
XLogP1.73
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2,5-dimethylmorpholin-4-yl)sulfonylpyrazol-1-yl]propanoic acid
CID 43544547
4-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-6-phenylmorpholine
CID 86870426
1-(1-benzylpyrazol-4-yl)sulfonyl-2-methyl-2,3-dihydroindole
CID 86870315
[(2R,3S)-1-(1-benzylpyrazol-4-yl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 125146183
2-[4-(2,5-dimethylmorpholin-4-yl)sulfonylphenyl]acetic acid
CID 43544549
(2S,5R)-4-[(6-chloro-3-pyridinyl)sulfonyl]-2,5-dimethylmorpholine
CID 51682945
(1R)-1-[(2S)-1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-2-yl]ethanamine
CID 124689676
4-(benzenesulfonyl)-2-benzyl-5-methylmorpholine
CID 110644067
4-(2-chlorophenyl)sulfonyl-2,5-dimethylmorpholine
CID 46596057
(2R,5S)-2,5-dimethyl-4-[1-(4-methyl-2-pyridinyl)pyrazol-4-yl]sulfonylmorpholine
CID 97073134
2-[1-(1-benzylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetic acid
CID 136549115
4-(2,5-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 43421867

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-4-(1-benzylpyrazol-4-yl)sulfonyl-2,5-dimethylmorpholine?
The IUPAC name of (2S,5S)-4-(1-benzylpyrazol-4-yl)sulfonyl-2,5-dimethylmorpholine (CID 98750623) is (2S,5S)-4-(1-benzylpyrazol-4-yl)sulfonyl-2,5-dimethylmorpholine.
What is the SMILES notation for (2S,5S)-4-(1-benzylpyrazol-4-yl)sulfonyl-2,5-dimethylmorpholine?
The canonical SMILES for (2S,5S)-4-(1-benzylpyrazol-4-yl)sulfonyl-2,5-dimethylmorpholine is C[C@H]1CN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)[C@@H](C)CO1.
What is the InChIKey of (2S,5S)-4-(1-benzylpyrazol-4-yl)sulfonyl-2,5-dimethylmorpholine?
The InChIKey is HTDYKVKROVPYPK-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-13-12-22-14(2)9-19(13)23(20,21)16-8-17-18(11-16)10-15-6-4-3-5-7-15/h3-8,11,13-14H,9-10,12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (2S,5S)-4-(1-benzylpyrazol-4-yl)sulfonyl-2,5-dimethylmorpholine?
(2S,5S)-4-(1-benzylpyrazol-4-yl)sulfonyl-2,5-dimethylmorpholine has a molecular weight of 335.43 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-4-(1-benzylpyrazol-4-yl)sulfonyl-2,5-dimethylmorpholine is sourced from PubChem (CID 98750623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).