N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C26H35N3O4S — CID 44526702

IUPACN-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1cccc(CCN2CCC(N3CCCCC3)CC2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H35N3O4S/c30-34(31,24-7-8-25-26(20-24)33-18-17-32-25)27-22-6-4-5-21(19-22)9-14-28-15-10-23(11-16-28)29-12-2-1-3-13-29/h4-8,19-20,23,27H,1-3,9-18H2
InChIKeyWXIJVZTUCZFTAB-UHFFFAOYSA-N
MW485.65 g/mol
LogP3.75
Rot. Bonds7

About N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 44526702) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID44526702
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC NameN-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1cccc(CCN2CCC(N3CCCCC3)CC2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H35N3O4S/c30-34(31,24-7-8-25-26(20-24)33-18-17-32-25)27-22-6-4-5-21(19-22)9-14-28-15-10-23(11-16-28)29-12-2-1-3-13-29/h4-8,19-20,23,27H,1-3,9-18H2
InChIKeyWXIJVZTUCZFTAB-UHFFFAOYSA-N
XLogP3.75
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 44526702) is N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1cccc(CCN2CCC(N3CCCCC3)CC2)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is WXIJVZTUCZFTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c30-34(31,24-7-8-25-26(20-24)33-18-17-32-25)27-22-6-4-5-21(19-22)9-14-28-15-10-23(11-16-28)29-12-2-1-3-13-29/h4-8,19-20,23,27H,1-3,9-18H2.
What are the key properties of N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 485.65 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 44526702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).