5-[4-[(1-ethylpiperidin-4-yl)methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide

C22H27NO3S — CID 118147781

IUPAC5-[4-[(1-ethylpiperidin-4-yl)methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCCN1CCC(COc2ccc(-c3ccc4c(c3)CCS4(=O)=O)cc2)CC1
InChIInChI=1S/C22H27NO3S/c1-2-23-12-9-17(10-13-23)16-26-21-6-3-18(4-7-21)19-5-8-22-20(15-19)11-14-27(22,24)25/h3-8,15,17H,2,9-14,16H2,1H3
InChIKeyHLLNEVRGAHUONX-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.79
Rot. Bonds5

About 5-[4-[(1-ethylpiperidin-4-yl)methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide

5-[4-[(1-ethylpiperidin-4-yl)methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 118147781) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is 5-[4-[(1-ethylpiperidin-4-yl)methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name5-[4-[(1-ethylpiperidin-4-yl)methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID118147781
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name5-[4-[(1-ethylpiperidin-4-yl)methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCCN1CCC(COc2ccc(-c3ccc4c(c3)CCS4(=O)=O)cc2)CC1
InChIInChI=1S/C22H27NO3S/c1-2-23-12-9-17(10-13-23)16-26-21-6-3-18(4-7-21)19-5-8-22-20(15-19)11-14-27(22,24)25/h3-8,15,17H,2,9-14,16H2,1H3
InChIKeyHLLNEVRGAHUONX-UHFFFAOYSA-N
XLogP3.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1-ethylpiperidin-4-yl)methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 5-[4-[(1-ethylpiperidin-4-yl)methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 118147781) is 5-[4-[(1-ethylpiperidin-4-yl)methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 5-[4-[(1-ethylpiperidin-4-yl)methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 5-[4-[(1-ethylpiperidin-4-yl)methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is CCN1CCC(COc2ccc(-c3ccc4c(c3)CCS4(=O)=O)cc2)CC1.
What is the InChIKey of 5-[4-[(1-ethylpiperidin-4-yl)methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is HLLNEVRGAHUONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-2-23-12-9-17(10-13-23)16-26-21-6-3-18(4-7-21)19-5-8-22-20(15-19)11-14-27(22,24)25/h3-8,15,17H,2,9-14,16H2,1H3.
What are the key properties of 5-[4-[(1-ethylpiperidin-4-yl)methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
5-[4-[(1-ethylpiperidin-4-yl)methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 385.53 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1-ethylpiperidin-4-yl)methoxy]phenyl]-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 118147781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).