4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride

C27H35Cl2N3O3S — CID 139963149

IUPAC4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride
SMILESCl.Cl.NS(=O)(=O)c1ccc(CCNCc2cccc(-c3cccc(OCCN4CCCC4)c3)c2)cc1
InChIInChI=1S/C27H33N3O3S.2ClH/c28-34(31,32)27-11-9-22(10-12-27)13-14-29-21-23-5-3-6-24(19-23)25-7-4-8-26(20-25)33-18-17-30-15-1-2-16-30;;/h3-12,19-20,29H,1-2,13-18,21H2,(H2,28,31,32);2*1H
InChIKeyPYQWQMTWVJVLPP-UHFFFAOYSA-N
MW552.57 g/mol
LogP4.65
Rot. Bonds11

About 4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride

4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride (PubChem CID 139963149) has the molecular formula C27H35Cl2N3O3S and a molecular weight of 552.57 g/mol. Its IUPAC name is 4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride
PubChem CID139963149
Molecular FormulaC27H35Cl2N3O3S
Molecular Weight552.57 g/mol
Exact Mass551.18
IUPAC Name4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride
SMILESCl.Cl.NS(=O)(=O)c1ccc(CCNCc2cccc(-c3cccc(OCCN4CCCC4)c3)c2)cc1
InChIInChI=1S/C27H33N3O3S.2ClH/c28-34(31,32)27-11-9-22(10-12-27)13-14-29-21-23-5-3-6-24(19-23)25-7-4-8-26(20-25)33-18-17-30-15-1-2-16-30;;/h3-12,19-20,29H,1-2,13-18,21H2,(H2,28,31,32);2*1H
InChIKeyPYQWQMTWVJVLPP-UHFFFAOYSA-N
XLogP4.65
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride with MolForge

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Related Compounds

N-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride
CID 139963174
N-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide
CID 139963160
4-[[[4-(3-piperidin-1-ylpropoxy)phenyl]methylamino]methyl]benzenesulfonamide
CID 177234136
4-[2-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17292932
4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17294132
N-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 60957364
1-[2-(3-phenylphenoxy)ethyl]piperidine
CID 58483782
N-[(3-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 60872169
N-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
CID 170714078
2-[3-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 139963138
2-(azepan-1-yl)-N-[(3-ethoxyphenyl)methyl]ethanamine
CID 60956669
2-methyl-N-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 62438277

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride?
The IUPAC name of 4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride (CID 139963149) is 4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride.
What is the SMILES notation for 4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride?
The canonical SMILES for 4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride is Cl.Cl.NS(=O)(=O)c1ccc(CCNCc2cccc(-c3cccc(OCCN4CCCC4)c3)c2)cc1.
What is the InChIKey of 4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride?
The InChIKey is PYQWQMTWVJVLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S.2ClH/c28-34(31,32)27-11-9-22(10-12-27)13-14-29-21-23-5-3-6-24(19-23)25-7-4-8-26(20-25)33-18-17-30-15-1-2-16-30;;/h3-12,19-20,29H,1-2,13-18,21H2,(H2,28,31,32);2*1H.
What are the key properties of 4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride?
4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride has a molecular weight of 552.57 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 139963149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).