N-[4-[4-[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]piperazin-1-yl]phenyl]methanesulfonamide

C23H33N3O5S — CID 14739898

IUPACN-[4-[4-[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]piperazin-1-yl]phenyl]methanesulfonamide
SMILESCOCCc1ccc(OCC(O)CN2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)cc1
InChIInChI=1S/C23H33N3O5S/c1-30-16-11-19-3-9-23(10-4-19)31-18-22(27)17-25-12-14-26(15-13-25)21-7-5-20(6-8-21)24-32(2,28)29/h3-10,22,24,27H,11-18H2,1-2H3
InChIKeyBLVNRIFTKIDVAZ-UHFFFAOYSA-N
MW463.60 g/mol
LogP1.81
Rot. Bonds11

About N-[4-[4-[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]piperazin-1-yl]phenyl]methanesulfonamide

N-[4-[4-[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]piperazin-1-yl]phenyl]methanesulfonamide (PubChem CID 14739898) has the molecular formula C23H33N3O5S and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[4-[4-[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]piperazin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]piperazin-1-yl]phenyl]methanesulfonamide
PubChem CID14739898
Molecular FormulaC23H33N3O5S
Molecular Weight463.60 g/mol
Exact Mass463.21
IUPAC NameN-[4-[4-[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]piperazin-1-yl]phenyl]methanesulfonamide
SMILESCOCCc1ccc(OCC(O)CN2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)cc1
InChIInChI=1S/C23H33N3O5S/c1-30-16-11-19-3-9-23(10-4-19)31-18-22(27)17-25-12-14-26(15-13-25)21-7-5-20(6-8-21)24-32(2,28)29/h3-10,22,24,27H,11-18H2,1-2H3
InChIKeyBLVNRIFTKIDVAZ-UHFFFAOYSA-N
XLogP1.81
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]piperazin-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]piperazin-1-yl]phenyl]methanesulfonamide (CID 14739898) is N-[4-[4-[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]piperazin-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]piperazin-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]piperazin-1-yl]phenyl]methanesulfonamide is COCCc1ccc(OCC(O)CN2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)cc1.
What is the InChIKey of N-[4-[4-[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]piperazin-1-yl]phenyl]methanesulfonamide?
The InChIKey is BLVNRIFTKIDVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5S/c1-30-16-11-19-3-9-23(10-4-19)31-18-22(27)17-25-12-14-26(15-13-25)21-7-5-20(6-8-21)24-32(2,28)29/h3-10,22,24,27H,11-18H2,1-2H3.
What are the key properties of N-[4-[4-[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]piperazin-1-yl]phenyl]methanesulfonamide?
N-[4-[4-[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]piperazin-1-yl]phenyl]methanesulfonamide has a molecular weight of 463.60 g/mol, XLogP of 1.81, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]piperazin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 14739898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).