[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone

C19H26N4O3S2 — CID 20853462

IUPAC[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C19H26N4O3S2/c1-2-15-6-3-4-11-23(15)19(24)14-9-12-22(13-10-14)28(25,26)17-8-5-7-16-18(17)21-27-20-16/h5,7-8,14-15H,2-4,6,9-13H2,1H3
InChIKeyXWDGOPSWRPYDMF-UHFFFAOYSA-N
MW422.58 g/mol
LogP2.88
Rot. Bonds4

About [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone

[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone (PubChem CID 20853462) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
PubChem CID20853462
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC Name[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
SMILESCCC1CCCCN1C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C19H26N4O3S2/c1-2-15-6-3-4-11-23(15)19(24)14-9-12-22(13-10-14)28(25,26)17-8-5-7-16-18(17)21-27-20-16/h5,7-8,14-15H,2-4,6,9-13H2,1H3
InChIKeyXWDGOPSWRPYDMF-UHFFFAOYSA-N
XLogP2.88
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone?
The IUPAC name of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone (CID 20853462) is [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone?
The canonical SMILES for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone is CCC1CCCCN1C(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone?
The InChIKey is XWDGOPSWRPYDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-2-15-6-3-4-11-23(15)19(24)14-9-12-22(13-10-14)28(25,26)17-8-5-7-16-18(17)21-27-20-16/h5,7-8,14-15H,2-4,6,9-13H2,1H3.
What are the key properties of [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone?
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone has a molecular weight of 422.58 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone is sourced from PubChem (CID 20853462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).