3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole

C14H18N2O4S — CID 90624418

IUPAC3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole
SMILESCC1CN(S(=O)(=O)Cc2noc3ccccc23)CC(C)O1
InChIInChI=1S/C14H18N2O4S/c1-10-7-16(8-11(2)19-10)21(17,18)9-13-12-5-3-4-6-14(12)20-15-13/h3-6,10-11H,7-9H2,1-2H3
InChIKeySJSYIEPHTOPVMR-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.77
Rot. Bonds3

About 3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole

3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole (PubChem CID 90624418) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole
PubChem CID90624418
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole
SMILESCC1CN(S(=O)(=O)Cc2noc3ccccc23)CC(C)O1
InChIInChI=1S/C14H18N2O4S/c1-10-7-16(8-11(2)19-10)21(17,18)9-13-12-5-3-4-6-14(12)20-15-13/h3-6,10-11H,7-9H2,1-2H3
InChIKeySJSYIEPHTOPVMR-UHFFFAOYSA-N
XLogP1.77
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624410
(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120874490
1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
CID 120875946
1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120875021
3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 126893892
3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624435
[(2S,4S)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)-4-fluoropyrrolidin-2-yl]methanol
CID 154737367
methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
CID 90624414
(4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 124829189
3-[[(3R)-3-prop-2-enoxypyrrolidin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 97306613
3-[[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonylmethyl]-1,2-benzoxazole
CID 129328510
1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120875499

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole?
The IUPAC name of 3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole (CID 90624418) is 3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole is CC1CN(S(=O)(=O)Cc2noc3ccccc23)CC(C)O1.
What is the InChIKey of 3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole?
The InChIKey is SJSYIEPHTOPVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-10-7-16(8-11(2)19-10)21(17,18)9-13-12-5-3-4-6-14(12)20-15-13/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of 3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole?
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole has a molecular weight of 310.38 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole is sourced from PubChem (CID 90624418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).