4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide

C21H29N3O4S — CID 2989804

IUPAC4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C21H29N3O4S/c1-22(2)29(26,27)24-14-12-23(13-15-24)16-20(25)17-28-21-10-8-19(9-11-21)18-6-4-3-5-7-18/h3-11,20,25H,12-17H2,1-2H3
InChIKeyFDOBVQBRYSREKP-UHFFFAOYSA-N
MW419.55 g/mol
LogP1.52
Rot. Bonds8

About 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide

4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 2989804) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID2989804
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C21H29N3O4S/c1-22(2)29(26,27)24-14-12-23(13-15-24)16-20(25)17-28-21-10-8-19(9-11-21)18-6-4-3-5-7-18/h3-11,20,25H,12-17H2,1-2H3
InChIKeyFDOBVQBRYSREKP-UHFFFAOYSA-N
XLogP1.52
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide (CID 2989804) is 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide is CN(C)S(=O)(=O)N1CCN(CC(O)COc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is FDOBVQBRYSREKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-22(2)29(26,27)24-14-12-23(13-15-24)16-20(25)17-28-21-10-8-19(9-11-21)18-6-4-3-5-7-18/h3-11,20,25H,12-17H2,1-2H3.
What are the key properties of 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide?
4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 419.55 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 2989804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).