3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one

C13H16N2O6S2 — CID 90587052

IUPAC3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(S(=O)(=O)N3CCC(S(C)(=O)=O)C3)cc21
InChIInChI=1S/C13H16N2O6S2/c1-14-11-7-9(3-4-12(11)21-13(14)16)23(19,20)15-6-5-10(8-15)22(2,17)18/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyDIIAALZRRNLLOQ-UHFFFAOYSA-N
MW360.41 g/mol
LogP-0.06
Rot. Bonds3

About 3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one

3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one (PubChem CID 90587052) has the molecular formula C13H16N2O6S2 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
PubChem CID90587052
Molecular FormulaC13H16N2O6S2
Molecular Weight360.41 g/mol
Exact Mass360.04
IUPAC Name3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(S(=O)(=O)N3CCC(S(C)(=O)=O)C3)cc21
InChIInChI=1S/C13H16N2O6S2/c1-14-11-7-9(3-4-12(11)21-13(14)16)23(19,20)15-6-5-10(8-15)22(2,17)18/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyDIIAALZRRNLLOQ-UHFFFAOYSA-N
XLogP-0.06
TPSA106.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 90593251
methyl 2-[(3R)-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982735
3-methyl-5-(2-phenylmorpholin-4-yl)sulfonyl-1,3-benzoxazol-2-one
CID 71806101
3-methyl-5-[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 129357707
(3S)-1-(3,4-difluorophenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 97354830
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
1-(3,4-dimethoxyphenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 90584724
3-methyl-5-(3-quinolin-8-yloxypyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 91815124
3-[1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155375
5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 146025140
5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one
CID 90632024

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one (CID 90587052) is 3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(S(=O)(=O)N3CCC(S(C)(=O)=O)C3)cc21.
What is the InChIKey of 3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
The InChIKey is DIIAALZRRNLLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6S2/c1-14-11-7-9(3-4-12(11)21-13(14)16)23(19,20)15-6-5-10(8-15)22(2,17)18/h3-4,7,10H,5-6,8H2,1-2H3.
What are the key properties of 3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one?
3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one has a molecular weight of 360.41 g/mol, XLogP of -0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 90587052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).