4-(3-methylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole

C12H15N3O3S — CID 2842396

IUPAC4-(3-methylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole
SMILESCC1CCCN(S(=O)(=O)c2cccc3nonc23)C1
InChIInChI=1S/C12H15N3O3S/c1-9-4-3-7-15(8-9)19(16,17)11-6-2-5-10-12(11)14-18-13-10/h2,5-6,9H,3-4,7-8H2,1H3
InChIKeyRVPAEYRUKTWOEW-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.64
Rot. Bonds2

About 4-(3-methylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole

4-(3-methylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole (PubChem CID 2842396) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-(3-methylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4-(3-methylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole
PubChem CID2842396
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name4-(3-methylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole
SMILESCC1CCCN(S(=O)(=O)c2cccc3nonc23)C1
InChIInChI=1S/C12H15N3O3S/c1-9-4-3-7-15(8-9)19(16,17)11-6-2-5-10-12(11)14-18-13-10/h2,5-6,9H,3-4,7-8H2,1H3
InChIKeyRVPAEYRUKTWOEW-UHFFFAOYSA-N
XLogP1.64
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole?
The IUPAC name of 4-(3-methylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole (CID 2842396) is 4-(3-methylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 4-(3-methylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole?
The canonical SMILES for 4-(3-methylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole is CC1CCCN(S(=O)(=O)c2cccc3nonc23)C1.
What is the InChIKey of 4-(3-methylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole?
The InChIKey is RVPAEYRUKTWOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-9-4-3-7-15(8-9)19(16,17)11-6-2-5-10-12(11)14-18-13-10/h2,5-6,9H,3-4,7-8H2,1H3.
What are the key properties of 4-(3-methylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole?
4-(3-methylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole has a molecular weight of 281.34 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 2842396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).