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

C13H16N2O5S — CID 61409148

IUPAC6-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3CO)ccc21
InChIInChI=1S/C13H16N2O5S/c1-14-11-5-4-10(7-12(11)20-13(14)17)21(18,19)15-6-2-3-9(15)8-16/h4-5,7,9,16H,2-3,6,8H2,1H3
InChIKeyHIQKEHDRQVIGTF-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.28
Rot. Bonds3

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

6-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (PubChem CID 61409148) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
PubChem CID61409148
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name6-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3CO)ccc21
InChIInChI=1S/C13H16N2O5S/c1-14-11-5-4-10(7-12(11)20-13(14)17)21(18,19)15-6-2-3-9(15)8-16/h4-5,7,9,16H,2-3,6,8H2,1H3
InChIKeyHIQKEHDRQVIGTF-UHFFFAOYSA-N
XLogP0.28
TPSA92.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 46966853
5-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 146025002
3-methyl-6-[(2S)-2-(3-methylphenyl)pyrrolidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 51550811
6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 79411361
6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 43556311
(2R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 50828997
6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 20869028
[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409059
[1-(4-bromo-3-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409204
[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol;ethane
CID 143517096
N-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 110350785
[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3294316

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (CID 61409148) is 6-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3CO)ccc21.
What is the InChIKey of 6-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is HIQKEHDRQVIGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-14-11-5-4-10(7-12(11)20-13(14)17)21(18,19)15-6-2-3-9(15)8-16/h4-5,7,9,16H,2-3,6,8H2,1H3.
What are the key properties of 6-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
6-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 312.35 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 61409148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).