N-[4-[2-hydroxy-3-[2-(4-imidazol-1-ylphenoxy)ethylamino]propoxy]phenyl]methanesulfonamide;hydrochloride

C21H27ClN4O5S — CID 3079339

IUPACN-[4-[2-hydroxy-3-[2-(4-imidazol-1-ylphenoxy)ethylamino]propoxy]phenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(OCC(O)CNCCOc2ccc(-n3ccnc3)cc2)cc1.Cl
InChIInChI=1S/C21H26N4O5S.ClH/c1-31(27,28)24-17-2-6-21(7-3-17)30-15-19(26)14-22-11-13-29-20-8-4-18(5-9-20)25-12-10-23-16-25;/h2-10,12,16,19,22,24,26H,11,13-15H2,1H3;1H
InChIKeyBVWSVNCDPMDINY-UHFFFAOYSA-N
MW482.99 g/mol
LogP2.07
Rot. Bonds12

About N-[4-[2-hydroxy-3-[2-(4-imidazol-1-ylphenoxy)ethylamino]propoxy]phenyl]methanesulfonamide;hydrochloride

N-[4-[2-hydroxy-3-[2-(4-imidazol-1-ylphenoxy)ethylamino]propoxy]phenyl]methanesulfonamide;hydrochloride (PubChem CID 3079339) has the molecular formula C21H27ClN4O5S and a molecular weight of 482.99 g/mol. Its IUPAC name is N-[4-[2-hydroxy-3-[2-(4-imidazol-1-ylphenoxy)ethylamino]propoxy]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[2-hydroxy-3-[2-(4-imidazol-1-ylphenoxy)ethylamino]propoxy]phenyl]methanesulfonamide;hydrochloride
PubChem CID3079339
Molecular FormulaC21H27ClN4O5S
Molecular Weight482.99 g/mol
Exact Mass482.14
IUPAC NameN-[4-[2-hydroxy-3-[2-(4-imidazol-1-ylphenoxy)ethylamino]propoxy]phenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(OCC(O)CNCCOc2ccc(-n3ccnc3)cc2)cc1.Cl
InChIInChI=1S/C21H26N4O5S.ClH/c1-31(27,28)24-17-2-6-21(7-3-17)30-15-19(26)14-22-11-13-29-20-8-4-18(5-9-20)25-12-10-23-16-25;/h2-10,12,16,19,22,24,26H,11,13-15H2,1H3;1H
InChIKeyBVWSVNCDPMDINY-UHFFFAOYSA-N
XLogP2.07
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-hydroxy-3-[2-(4-imidazol-1-ylphenoxy)ethylamino]propoxy]phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[4-[2-hydroxy-3-[2-(4-imidazol-1-ylphenoxy)ethylamino]propoxy]phenyl]methanesulfonamide;hydrochloride (CID 3079339) is N-[4-[2-hydroxy-3-[2-(4-imidazol-1-ylphenoxy)ethylamino]propoxy]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[2-hydroxy-3-[2-(4-imidazol-1-ylphenoxy)ethylamino]propoxy]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[2-hydroxy-3-[2-(4-imidazol-1-ylphenoxy)ethylamino]propoxy]phenyl]methanesulfonamide;hydrochloride is CS(=O)(=O)Nc1ccc(OCC(O)CNCCOc2ccc(-n3ccnc3)cc2)cc1.Cl.
What is the InChIKey of N-[4-[2-hydroxy-3-[2-(4-imidazol-1-ylphenoxy)ethylamino]propoxy]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is BVWSVNCDPMDINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S.ClH/c1-31(27,28)24-17-2-6-21(7-3-17)30-15-19(26)14-22-11-13-29-20-8-4-18(5-9-20)25-12-10-23-16-25;/h2-10,12,16,19,22,24,26H,11,13-15H2,1H3;1H.
What are the key properties of N-[4-[2-hydroxy-3-[2-(4-imidazol-1-ylphenoxy)ethylamino]propoxy]phenyl]methanesulfonamide;hydrochloride?
N-[4-[2-hydroxy-3-[2-(4-imidazol-1-ylphenoxy)ethylamino]propoxy]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 482.99 g/mol, XLogP of 2.07, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-hydroxy-3-[2-(4-imidazol-1-ylphenoxy)ethylamino]propoxy]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 3079339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).