N-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]methanesulfonamide

C20H27N3O4S — CID 3049111

IUPACN-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H27N3O4S/c1-28(25,26)21-17-7-9-20(10-8-17)27-16-19(24)15-22-11-13-23(14-12-22)18-5-3-2-4-6-18/h2-10,19,21,24H,11-16H2,1H3
InChIKeyRNAGVRMBUPADKG-UHFFFAOYSA-N
MW405.52 g/mol
LogP1.62
Rot. Bonds8

About N-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]methanesulfonamide

N-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]methanesulfonamide (PubChem CID 3049111) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]methanesulfonamide
PubChem CID3049111
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC NameN-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H27N3O4S/c1-28(25,26)21-17-7-9-20(10-8-17)27-16-19(24)15-22-11-13-23(14-12-22)18-5-3-2-4-6-18/h2-10,19,21,24H,11-16H2,1H3
InChIKeyRNAGVRMBUPADKG-UHFFFAOYSA-N
XLogP1.62
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]methanesulfonamide (CID 3049111) is N-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]methanesulfonamide?
The InChIKey is RNAGVRMBUPADKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-28(25,26)21-17-7-9-20(10-8-17)27-16-19(24)15-22-11-13-23(14-12-22)18-5-3-2-4-6-18/h2-10,19,21,24H,11-16H2,1H3.
What are the key properties of N-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]methanesulfonamide?
N-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]methanesulfonamide has a molecular weight of 405.52 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 3049111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).