2-(bromomethyl)-4-(1H-pyrazol-5-ylsulfonyl)morpholine

C8H12BrN3O3S — CID 102694002

IUPAC2-(bromomethyl)-4-(1H-pyrazol-5-ylsulfonyl)morpholine
SMILESO=S(=O)(c1ccn[nH]1)N1CCOC(CBr)C1
InChIInChI=1S/C8H12BrN3O3S/c9-5-7-6-12(3-4-15-7)16(13,14)8-1-2-10-11-8/h1-2,7H,3-6H2,(H,10,11)
InChIKeyRTEMEIBQJJMRDJ-UHFFFAOYSA-N
MW310.17 g/mol
LogP0.19
Rot. Bonds3

About 2-(bromomethyl)-4-(1H-pyrazol-5-ylsulfonyl)morpholine

2-(bromomethyl)-4-(1H-pyrazol-5-ylsulfonyl)morpholine (PubChem CID 102694002) has the molecular formula C8H12BrN3O3S and a molecular weight of 310.17 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(1H-pyrazol-5-ylsulfonyl)morpholine.

Molecular Properties

Compound Name2-(bromomethyl)-4-(1H-pyrazol-5-ylsulfonyl)morpholine
PubChem CID102694002
Molecular FormulaC8H12BrN3O3S
Molecular Weight310.17 g/mol
Exact Mass308.98
IUPAC Name2-(bromomethyl)-4-(1H-pyrazol-5-ylsulfonyl)morpholine
SMILESO=S(=O)(c1ccn[nH]1)N1CCOC(CBr)C1
InChIInChI=1S/C8H12BrN3O3S/c9-5-7-6-12(3-4-15-7)16(13,14)8-1-2-10-11-8/h1-2,7H,3-6H2,(H,10,11)
InChIKeyRTEMEIBQJJMRDJ-UHFFFAOYSA-N
XLogP0.19
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(1H-pyrazol-5-ylsulfonyl)morpholin-2-yl]methanol
CID 102693223
2-(bromomethyl)-4-(1H-imidazol-5-ylsulfonyl)morpholine
CID 81211257
3-(bromomethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine
CID 102693991
2-(bromomethyl)-4-(3,4-dichlorophenyl)sulfonylmorpholine
CID 81212002
5-(3-ethylpyrrolidin-1-yl)sulfonyl-1H-pyrazole
CID 102693338
(3S)-1-(1H-pyrazol-5-ylsulfonyl)pyrrolidin-3-amine
CID 102693661
2-(bromomethyl)-4-(2-pyridin-4-ylethylsulfonyl)morpholine
CID 81211924
5-(1H-pyrazol-5-ylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 102690954
2-(bromomethyl)-4-(4-fluoro-2-methylphenyl)sulfonylmorpholine
CID 81212406
3-(2-chloroethyl)-1-(1H-pyrazol-5-ylsulfonyl)piperidine
CID 102693933
4-piperidin-1-yl-1-(1H-pyrazol-5-ylsulfonyl)piperidine
CID 102692305
N-ethyl-N-[[1-(1H-pyrazol-5-ylsulfonyl)piperidin-4-yl]methyl]ethanamine
CID 102692300

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-(1H-pyrazol-5-ylsulfonyl)morpholine?
The IUPAC name of 2-(bromomethyl)-4-(1H-pyrazol-5-ylsulfonyl)morpholine (CID 102694002) is 2-(bromomethyl)-4-(1H-pyrazol-5-ylsulfonyl)morpholine.
What is the SMILES notation for 2-(bromomethyl)-4-(1H-pyrazol-5-ylsulfonyl)morpholine?
The canonical SMILES for 2-(bromomethyl)-4-(1H-pyrazol-5-ylsulfonyl)morpholine is O=S(=O)(c1ccn[nH]1)N1CCOC(CBr)C1.
What is the InChIKey of 2-(bromomethyl)-4-(1H-pyrazol-5-ylsulfonyl)morpholine?
The InChIKey is RTEMEIBQJJMRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O3S/c9-5-7-6-12(3-4-15-7)16(13,14)8-1-2-10-11-8/h1-2,7H,3-6H2,(H,10,11).
What are the key properties of 2-(bromomethyl)-4-(1H-pyrazol-5-ylsulfonyl)morpholine?
2-(bromomethyl)-4-(1H-pyrazol-5-ylsulfonyl)morpholine has a molecular weight of 310.17 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-(1H-pyrazol-5-ylsulfonyl)morpholine is sourced from PubChem (CID 102694002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).