2-(chloromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylmorpholine

C11H18ClN3O3S — CID 81212496

IUPAC2-(chloromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylmorpholine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCOC(CCl)C1
InChIInChI=1S/C11H18ClN3O3S/c1-8-11(9(2)14(3)13-8)19(16,17)15-4-5-18-10(6-12)7-15/h10H,4-7H2,1-3H3
InChIKeyQJQUTLZKIMMQPW-UHFFFAOYSA-N
MW307.80 g/mol
LogP0.67
Rot. Bonds3

About 2-(chloromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylmorpholine

2-(chloromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylmorpholine (PubChem CID 81212496) has the molecular formula C11H18ClN3O3S and a molecular weight of 307.80 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylmorpholine.

Molecular Properties

Compound Name2-(chloromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylmorpholine
PubChem CID81212496
Molecular FormulaC11H18ClN3O3S
Molecular Weight307.80 g/mol
Exact Mass307.08
IUPAC Name2-(chloromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylmorpholine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCOC(CCl)C1
InChIInChI=1S/C11H18ClN3O3S/c1-8-11(9(2)14(3)13-8)19(16,17)15-4-5-18-10(6-12)7-15/h10H,4-7H2,1-3H3
InChIKeyQJQUTLZKIMMQPW-UHFFFAOYSA-N
XLogP0.67
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-4-(1-methylimidazol-4-yl)sulfonylmorpholine
CID 81211759
2-(chloromethyl)-4-(1-methylpyrazol-4-yl)sulfonylmorpholine
CID 81212095
(3S)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-ol
CID 66291193
(3S)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-amine
CID 113282433
N-methyl-1-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119977934
2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 121184119
N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylazetidin-3-amine
CID 91812382
4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
CID 102788489
2-(chloromethyl)-4-(5-fluoro-2-methylphenyl)sulfonylmorpholine
CID 81211515
2-(chloromethyl)-4-(4-fluoro-2-methylphenyl)sulfonylmorpholine
CID 81211432
4-methylsulfonyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
CID 90586561
N-ethyl-3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-amine
CID 114498903

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylmorpholine?
The IUPAC name of 2-(chloromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylmorpholine (CID 81212496) is 2-(chloromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylmorpholine.
What is the SMILES notation for 2-(chloromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylmorpholine?
The canonical SMILES for 2-(chloromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylmorpholine is Cc1nn(C)c(C)c1S(=O)(=O)N1CCOC(CCl)C1.
What is the InChIKey of 2-(chloromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylmorpholine?
The InChIKey is QJQUTLZKIMMQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O3S/c1-8-11(9(2)14(3)13-8)19(16,17)15-4-5-18-10(6-12)7-15/h10H,4-7H2,1-3H3.
What are the key properties of 2-(chloromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylmorpholine?
2-(chloromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylmorpholine has a molecular weight of 307.80 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylmorpholine is sourced from PubChem (CID 81212496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).