6-(4-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzothiazol-2-one

C13H16N2O3S2 — CID 4686271

IUPAC6-(4-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzothiazol-2-one
SMILESCC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1
InChIInChI=1S/C13H16N2O3S2/c1-9-4-6-15(7-5-9)20(17,18)10-2-3-11-12(8-10)19-13(16)14-11/h2-3,8-9H,4-7H2,1H3,(H,14,16)
InChIKeyADQQHABORRPTDD-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.01
Rot. Bonds2

About 6-(4-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzothiazol-2-one

6-(4-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzothiazol-2-one (PubChem CID 4686271) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 6-(4-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-(4-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzothiazol-2-one
PubChem CID4686271
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name6-(4-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzothiazol-2-one
SMILESCC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1
InChIInChI=1S/C13H16N2O3S2/c1-9-4-6-15(7-5-9)20(17,18)10-2-3-11-12(8-10)19-13(16)14-11/h2-3,8-9H,4-7H2,1H3,(H,14,16)
InChIKeyADQQHABORRPTDD-UHFFFAOYSA-N
XLogP2.01
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-(4-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzothiazol-2-one (CID 4686271) is 6-(4-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-(4-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-(4-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzothiazol-2-one is CC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)sc3c2)CC1.
What is the InChIKey of 6-(4-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzothiazol-2-one?
The InChIKey is ADQQHABORRPTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-9-4-6-15(7-5-9)20(17,18)10-2-3-11-12(8-10)19-13(16)14-11/h2-3,8-9H,4-7H2,1H3,(H,14,16).
What are the key properties of 6-(4-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzothiazol-2-one?
6-(4-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzothiazol-2-one has a molecular weight of 312.42 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 4686271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).