6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one

C13H17N3O4S — CID 43556311

IUPAC6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCC(N)CC3)ccc21
InChIInChI=1S/C13H17N3O4S/c1-15-11-3-2-10(8-12(11)20-13(15)17)21(18,19)16-6-4-9(14)5-7-16/h2-3,8-9H,4-7,14H2,1H3
InChIKeyYNBKAVFGUXUMKW-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.24
Rot. Bonds2

About 6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one

6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one (PubChem CID 43556311) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
PubChem CID43556311
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCC(N)CC3)ccc21
InChIInChI=1S/C13H17N3O4S/c1-15-11-3-2-10(8-12(11)20-13(15)17)21(18,19)16-6-4-9(14)5-7-16/h2-3,8-9H,4-7,14H2,1H3
InChIKeyYNBKAVFGUXUMKW-UHFFFAOYSA-N
XLogP0.24
TPSA98.54 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 ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 110350785
6-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 20869028
6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 79411361
6-(3-hydroxyazetidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 55178205
3-methyl-6-(2-methylmorpholin-4-yl)sulfonyl-1,3-benzoxazol-2-one
CID 110292469
3-methyl-6-[(3S)-3-methylpiperazin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 104976592
6-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 20858987
2-[1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 53124780
N-[(2-chlorophenyl)methyl]-2-[1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide
CID 53124765
6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 667129
2-[1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]-N-(3-phenylpropyl)acetamide
CID 53124781
3-methyl-6-[4-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 95091625

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one (CID 43556311) is 6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(N)CC3)ccc21.
What is the InChIKey of 6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is YNBKAVFGUXUMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-15-11-3-2-10(8-12(11)20-13(15)17)21(18,19)16-6-4-9(14)5-7-16/h2-3,8-9H,4-7,14H2,1H3.
What are the key properties of 6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one?
6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 311.36 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 43556311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).