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

C31H39N3O3S — CID 44526732

IUPAC4-phenoxy-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(CCN2CCCCC2CCN2CCCC2)c1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H39N3O3S/c35-38(36,31-16-14-30(15-17-31)37-29-12-2-1-3-13-29)32-27-10-8-9-26(25-27)18-24-34-22-5-4-11-28(34)19-23-33-20-6-7-21-33/h1-3,8-10,12-17,25,28,32H,4-7,11,18-24H2
InChIKeyIKDJAOXFRNRZIU-UHFFFAOYSA-N
MW533.74 g/mol
LogP6.16
Rot. Bonds11

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

4-phenoxy-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide (PubChem CID 44526732) has the molecular formula C31H39N3O3S and a molecular weight of 533.74 g/mol. Its IUPAC name is 4-phenoxy-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-phenoxy-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide
PubChem CID44526732
Molecular FormulaC31H39N3O3S
Molecular Weight533.74 g/mol
Exact Mass533.27
IUPAC Name4-phenoxy-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(CCN2CCCCC2CCN2CCCC2)c1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C31H39N3O3S/c35-38(36,31-16-14-30(15-17-31)37-29-12-2-1-3-13-29)32-27-10-8-9-26(25-27)18-24-34-22-5-4-11-28(34)19-23-33-20-6-7-21-33/h1-3,8-10,12-17,25,28,32H,4-7,11,18-24H2
InChIKeyIKDJAOXFRNRZIU-UHFFFAOYSA-N
XLogP6.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.74
LogP ≤ 56.16
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-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-phenoxy-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide (CID 44526732) is 4-phenoxy-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-phenoxy-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-phenoxy-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(CCN2CCCCC2CCN2CCCC2)c1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-phenoxy-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide?
The InChIKey is IKDJAOXFRNRZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3S/c35-38(36,31-16-14-30(15-17-31)37-29-12-2-1-3-13-29)32-27-10-8-9-26(25-27)18-24-34-22-5-4-11-28(34)19-23-33-20-6-7-21-33/h1-3,8-10,12-17,25,28,32H,4-7,11,18-24H2.
What are the key properties of 4-phenoxy-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide?
4-phenoxy-N-[3-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide has a molecular weight of 533.74 g/mol, XLogP of 6.16, 11 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-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 44526732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).