3-methyl-6-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one

C13H17N3O4S — CID 104976592

IUPAC3-methyl-6-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
SMILESC[C@H]1CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CCN1
InChIInChI=1S/C13H17N3O4S/c1-9-8-16(6-5-14-9)21(18,19)10-3-4-11-12(7-10)20-13(17)15(11)2/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyDUMUOEJOVIXRLJ-VIFPVBQESA-N
MW311.36 g/mol
LogP0.11
Rot. Bonds2

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

3-methyl-6-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one (PubChem CID 104976592) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-methyl-6-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
PubChem CID104976592
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name3-methyl-6-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
SMILESC[C@H]1CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CCN1
InChIInChI=1S/C13H17N3O4S/c1-9-8-16(6-5-14-9)21(18,19)10-3-4-11-12(7-10)20-13(17)15(11)2/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyDUMUOEJOVIXRLJ-VIFPVBQESA-N
XLogP0.11
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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6-(3-hydroxyazetidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
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6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
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3-methyl-6-(4-methyl-3-phenylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one
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6-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
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(3R)-3-methyl-1-(1H-pyrrol-3-ylsulfonyl)piperazine
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6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 20858987
3-methyl-6-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one (CID 104976592) is 3-methyl-6-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one is C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)CCN1.
What is the InChIKey of 3-methyl-6-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
The InChIKey is DUMUOEJOVIXRLJ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-9-8-16(6-5-14-9)21(18,19)10-3-4-11-12(7-10)20-13(17)15(11)2/h3-4,7,9,14H,5-6,8H2,1-2H3/t9-/m0/s1.
What are the key properties of 3-methyl-6-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one?
3-methyl-6-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one has a molecular weight of 311.36 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 104976592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).