3-[1-(5-methylhexan-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide

C18H29N3O2S — CID 22562135

IUPAC3-[1-(5-methylhexan-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCC(C)CCC(C)N1CCC(N2c3ccccc3NS2(=O)=O)CC1
InChIInChI=1S/C18H29N3O2S/c1-14(2)8-9-15(3)20-12-10-16(11-13-20)21-18-7-5-4-6-17(18)19-24(21,22)23/h4-7,14-16,19H,8-13H2,1-3H3
InChIKeyGIENZHUKUHPSKJ-UHFFFAOYSA-N
MW351.52 g/mol
LogP3.45
Rot. Bonds5

About 3-[1-(5-methylhexan-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide

3-[1-(5-methylhexan-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 22562135) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 3-[1-(5-methylhexan-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name3-[1-(5-methylhexan-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID22562135
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name3-[1-(5-methylhexan-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESCC(C)CCC(C)N1CCC(N2c3ccccc3NS2(=O)=O)CC1
InChIInChI=1S/C18H29N3O2S/c1-14(2)8-9-15(3)20-12-10-16(11-13-20)21-18-7-5-4-6-17(18)19-24(21,22)23/h4-7,14-16,19H,8-13H2,1-3H3
InChIKeyGIENZHUKUHPSKJ-UHFFFAOYSA-N
XLogP3.45
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-methylhexan-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 3-[1-(5-methylhexan-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 22562135) is 3-[1-(5-methylhexan-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 3-[1-(5-methylhexan-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 3-[1-(5-methylhexan-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is CC(C)CCC(C)N1CCC(N2c3ccccc3NS2(=O)=O)CC1.
What is the InChIKey of 3-[1-(5-methylhexan-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is GIENZHUKUHPSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-14(2)8-9-15(3)20-12-10-16(11-13-20)21-18-7-5-4-6-17(18)19-24(21,22)23/h4-7,14-16,19H,8-13H2,1-3H3.
What are the key properties of 3-[1-(5-methylhexan-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
3-[1-(5-methylhexan-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 351.52 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-methylhexan-2-yl)piperidin-4-yl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 22562135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).