2-(chloromethyl)-4-(1-methylpyrazol-4-yl)sulfonylmorpholine

C9H14ClN3O3S — CID 81212095

IUPAC2-(chloromethyl)-4-(1-methylpyrazol-4-yl)sulfonylmorpholine
SMILESCn1cc(S(=O)(=O)N2CCOC(CCl)C2)cn1
InChIInChI=1S/C9H14ClN3O3S/c1-12-7-9(5-11-12)17(14,15)13-2-3-16-8(4-10)6-13/h5,7-8H,2-4,6H2,1H3
InChIKeyDYLPDILHQLTPFL-UHFFFAOYSA-N
MW279.75 g/mol
LogP0.05
Rot. Bonds3

About 2-(chloromethyl)-4-(1-methylpyrazol-4-yl)sulfonylmorpholine

2-(chloromethyl)-4-(1-methylpyrazol-4-yl)sulfonylmorpholine (PubChem CID 81212095) has the molecular formula C9H14ClN3O3S and a molecular weight of 279.75 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(1-methylpyrazol-4-yl)sulfonylmorpholine.

Molecular Properties

Compound Name2-(chloromethyl)-4-(1-methylpyrazol-4-yl)sulfonylmorpholine
PubChem CID81212095
Molecular FormulaC9H14ClN3O3S
Molecular Weight279.75 g/mol
Exact Mass279.04
IUPAC Name2-(chloromethyl)-4-(1-methylpyrazol-4-yl)sulfonylmorpholine
SMILESCn1cc(S(=O)(=O)N2CCOC(CCl)C2)cn1
InChIInChI=1S/C9H14ClN3O3S/c1-12-7-9(5-11-12)17(14,15)13-2-3-16-8(4-10)6-13/h5,7-8H,2-4,6H2,1H3
InChIKeyDYLPDILHQLTPFL-UHFFFAOYSA-N
XLogP0.05
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 50.05
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
(2S)-4-(1-methylpyrazol-4-yl)sulfonyl-2-phenylmorpholine
CID 96545659
2-(chloromethyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylmorpholine
CID 81212496
N-[4-[2-(chloromethyl)morpholin-4-yl]sulfonylphenyl]acetamide
CID 81214143
3-[4-[2-(hydroxymethyl)morpholin-4-yl]sulfonylpyrazol-1-yl]propanoic acid
CID 81193748
2-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylmorpholin-2-yl]acetic acid
CID 166239342
N-methyl-6-[4-(1-methylpyrazol-4-yl)sulfonylmorpholin-2-yl]pyridin-3-amine
CID 110272045
4-(2-chloropyrimidin-5-yl)sulfonyl-2-ethylmorpholine
CID 43562747
2-(chloromethyl)-4-[2-(1-methylpyrazol-4-yl)ethyl]morpholine
CID 103015288
4-(azetidin-1-ylsulfonyl)-1-methylpyrazole
CID 141430347
N-methyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-amine
CID 115300352
N-methyl-1-[1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 55167900

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-(1-methylpyrazol-4-yl)sulfonylmorpholine?
The IUPAC name of 2-(chloromethyl)-4-(1-methylpyrazol-4-yl)sulfonylmorpholine (CID 81212095) is 2-(chloromethyl)-4-(1-methylpyrazol-4-yl)sulfonylmorpholine.
What is the SMILES notation for 2-(chloromethyl)-4-(1-methylpyrazol-4-yl)sulfonylmorpholine?
The canonical SMILES for 2-(chloromethyl)-4-(1-methylpyrazol-4-yl)sulfonylmorpholine is Cn1cc(S(=O)(=O)N2CCOC(CCl)C2)cn1.
What is the InChIKey of 2-(chloromethyl)-4-(1-methylpyrazol-4-yl)sulfonylmorpholine?
The InChIKey is DYLPDILHQLTPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O3S/c1-12-7-9(5-11-12)17(14,15)13-2-3-16-8(4-10)6-13/h5,7-8H,2-4,6H2,1H3.
What are the key properties of 2-(chloromethyl)-4-(1-methylpyrazol-4-yl)sulfonylmorpholine?
2-(chloromethyl)-4-(1-methylpyrazol-4-yl)sulfonylmorpholine has a molecular weight of 279.75 g/mol, XLogP of 0.05, 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-methylpyrazol-4-yl)sulfonylmorpholine is sourced from PubChem (CID 81212095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).