4-[7-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide

C22H25N3O5S2 — CID 42618151

IUPAC4-[7-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide
SMILESCCS(=O)(=O)N1CCC(Oc2cc3cnccc3cc2-c2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C22H25N3O5S2/c1-2-31(26,27)25-11-8-19(9-12-25)30-22-14-18-15-24-10-7-17(18)13-21(22)16-3-5-20(6-4-16)32(23,28)29/h3-7,10,13-15,19H,2,8-9,11-12H2,1H3,(H2,23,28,29)
InChIKeyICOAELXCFDABQX-UHFFFAOYSA-N
MW475.59 g/mol
LogP2.74
Rot. Bonds6

About 4-[7-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide

4-[7-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide (PubChem CID 42618151) has the molecular formula C22H25N3O5S2 and a molecular weight of 475.59 g/mol. Its IUPAC name is 4-[7-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[7-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide
PubChem CID42618151
Molecular FormulaC22H25N3O5S2
Molecular Weight475.59 g/mol
Exact Mass475.12
IUPAC Name4-[7-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide
SMILESCCS(=O)(=O)N1CCC(Oc2cc3cnccc3cc2-c2ccc(S(N)(=O)=O)cc2)CC1
InChIInChI=1S/C22H25N3O5S2/c1-2-31(26,27)25-11-8-19(9-12-25)30-22-14-18-15-24-10-7-17(18)13-21(22)16-3-5-20(6-4-16)32(23,28)29/h3-7,10,13-15,19H,2,8-9,11-12H2,1H3,(H2,23,28,29)
InChIKeyICOAELXCFDABQX-UHFFFAOYSA-N
XLogP2.74
TPSA119.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide?
The IUPAC name of 4-[7-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide (CID 42618151) is 4-[7-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-[7-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide?
The canonical SMILES for 4-[7-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide is CCS(=O)(=O)N1CCC(Oc2cc3cnccc3cc2-c2ccc(S(N)(=O)=O)cc2)CC1.
What is the InChIKey of 4-[7-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide?
The InChIKey is ICOAELXCFDABQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S2/c1-2-31(26,27)25-11-8-19(9-12-25)30-22-14-18-15-24-10-7-17(18)13-21(22)16-3-5-20(6-4-16)32(23,28)29/h3-7,10,13-15,19H,2,8-9,11-12H2,1H3,(H2,23,28,29).
What are the key properties of 4-[7-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide?
4-[7-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide has a molecular weight of 475.59 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide is sourced from PubChem (CID 42618151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).