6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

C14H18N2O5S — CID 46966853

IUPAC6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCOCC1CCCN1S(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C14H18N2O5S/c1-15-12-6-5-11(8-13(12)21-14(15)17)22(18,19)16-7-3-4-10(16)9-20-2/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyZYIAIPQAMHVLIK-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.93
Rot. Bonds4

About 6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (PubChem CID 46966853) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
PubChem CID46966853
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCOCC1CCCN1S(=O)(=O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C14H18N2O5S/c1-15-12-6-5-11(8-13(12)21-14(15)17)22(18,19)16-7-3-4-10(16)9-20-2/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyZYIAIPQAMHVLIK-UHFFFAOYSA-N
XLogP0.93
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 61409148
3-methyl-6-[(2S)-2-(3-methylphenyl)pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 51550811
1-(3,4-dichlorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine
CID 3718020
2-(methoxymethyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine
CID 110869990
5-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 146025002
(2S)-2-(methoxymethyl)-1-(4-phenylphenyl)sulfonylpyrrolidine
CID 74224270
4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 3695622
3,3-dichloro-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indol-2-one
CID 70342438
methyl 2-[6-(2-methylpiperidin-1-yl)sulfonyl-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 53051836
6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 43556311
6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 79411361
2-ethylsulfonyl-7-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinoline
CID 98774559

Frequently Asked Questions

What is the IUPAC name of 6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (CID 46966853) is 6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is COCC1CCCN1S(=O)(=O)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is ZYIAIPQAMHVLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-15-12-6-5-11(8-13(12)21-14(15)17)22(18,19)16-7-3-4-10(16)9-20-2/h5-6,8,10H,3-4,7,9H2,1-2H3.
What are the key properties of 6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 326.37 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 46966853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).