4-phenoxy-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide

C30H37N3O3S — CID 44526707

IUPAC4-phenoxy-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(CCN2CCC(N3CCCCC3)CC2)c1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H37N3O3S/c34-37(35,30-14-12-29(13-15-30)36-28-10-3-1-4-11-28)31-26-9-7-8-25(24-26)16-21-32-22-17-27(18-23-32)33-19-5-2-6-20-33/h1,3-4,7-15,24,27,31H,2,5-6,16-23H2
InChIKeyVOUSMHMYYCKHSK-UHFFFAOYSA-N
MW519.71 g/mol
LogP5.77
Rot. Bonds9

About 4-phenoxy-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide

4-phenoxy-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide (PubChem CID 44526707) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is 4-phenoxy-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-phenoxy-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide
PubChem CID44526707
Molecular FormulaC30H37N3O3S
Molecular Weight519.71 g/mol
Exact Mass519.26
IUPAC Name4-phenoxy-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(CCN2CCC(N3CCCCC3)CC2)c1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H37N3O3S/c34-37(35,30-14-12-29(13-15-30)36-28-10-3-1-4-11-28)31-26-9-7-8-25(24-26)16-21-32-22-17-27(18-23-32)33-19-5-2-6-20-33/h1,3-4,7-15,24,27,31H,2,5-6,16-23H2
InChIKeyVOUSMHMYYCKHSK-UHFFFAOYSA-N
XLogP5.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-phenoxy-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide (CID 44526707) is 4-phenoxy-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-phenoxy-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-phenoxy-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(CCN2CCC(N3CCCCC3)CC2)c1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-phenoxy-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide?
The InChIKey is VOUSMHMYYCKHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S/c34-37(35,30-14-12-29(13-15-30)36-28-10-3-1-4-11-28)31-26-9-7-8-25(24-26)16-21-32-22-17-27(18-23-32)33-19-5-2-6-20-33/h1,3-4,7-15,24,27,31H,2,5-6,16-23H2.
What are the key properties of 4-phenoxy-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide?
4-phenoxy-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide has a molecular weight of 519.71 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-N-[3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 44526707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).