2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone

C28H39N3O4S — CID 142700020

IUPAC2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
SMILESO=C(COCC1CCCCN1S(=O)(=O)c1cccc2ccccc12)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C28H39N3O4S/c32-28(30-19-14-24(15-20-30)29-16-5-1-6-17-29)22-35-21-25-11-4-7-18-31(25)36(33,34)27-13-8-10-23-9-2-3-12-26(23)27/h2-3,8-10,12-13,24-25H,1,4-7,11,14-22H2
InChIKeyXYLKZKLBRMGHNJ-UHFFFAOYSA-N
MW513.70 g/mol
LogP3.88
Rot. Bonds7

About 2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone

2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone (PubChem CID 142700020) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is 2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
PubChem CID142700020
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC Name2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
SMILESO=C(COCC1CCCCN1S(=O)(=O)c1cccc2ccccc12)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C28H39N3O4S/c32-28(30-19-14-24(15-20-30)29-16-5-1-6-17-29)22-35-21-25-11-4-7-18-31(25)36(33,34)27-13-8-10-23-9-2-3-12-26(23)27/h2-3,8-10,12-13,24-25H,1,4-7,11,14-22H2
InChIKeyXYLKZKLBRMGHNJ-UHFFFAOYSA-N
XLogP3.88
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone (CID 142700020) is 2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone is O=C(COCC1CCCCN1S(=O)(=O)c1cccc2ccccc12)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The InChIKey is XYLKZKLBRMGHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4S/c32-28(30-19-14-24(15-20-30)29-16-5-1-6-17-29)22-35-21-25-11-4-7-18-31(25)36(33,34)27-13-8-10-23-9-2-3-12-26(23)27/h2-3,8-10,12-13,24-25H,1,4-7,11,14-22H2.
What are the key properties of 2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone has a molecular weight of 513.70 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 142700020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).