N-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride

C29H38Cl2N4O3S — CID 139963174

IUPACN-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride
SMILESCl.Cl.NS(=O)(=O)c1ccc(CCNCc2cccc(-c3cccc(CC(=O)NCCN4CCCC4)c3)c2)cc1
InChIInChI=1S/C29H36N4O3S.2ClH/c30-37(35,36)28-11-9-23(10-12-28)13-14-31-22-25-6-4-8-27(20-25)26-7-3-5-24(19-26)21-29(34)32-15-18-33-16-1-2-17-33;;/h3-12,19-20,31H,1-2,13-18,21-22H2,(H,32,34)(H2,30,35,36);2*1H
InChIKeyGASHRZBIJPNZHL-UHFFFAOYSA-N
MW593.62 g/mol
LogP3.93
Rot. Bonds12

About N-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride

N-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride (PubChem CID 139963174) has the molecular formula C29H38Cl2N4O3S and a molecular weight of 593.62 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride
PubChem CID139963174
Molecular FormulaC29H38Cl2N4O3S
Molecular Weight593.62 g/mol
Exact Mass592.20
IUPAC NameN-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride
SMILESCl.Cl.NS(=O)(=O)c1ccc(CCNCc2cccc(-c3cccc(CC(=O)NCCN4CCCC4)c3)c2)cc1
InChIInChI=1S/C29H36N4O3S.2ClH/c30-37(35,36)28-11-9-23(10-12-28)13-14-31-22-25-6-4-8-27(20-25)26-7-3-5-24(19-26)21-29(34)32-15-18-33-16-1-2-17-33;;/h3-12,19-20,31H,1-2,13-18,21-22H2,(H,32,34)(H2,30,35,36);2*1H
InChIKeyGASHRZBIJPNZHL-UHFFFAOYSA-N
XLogP3.93
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.62
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 139963138
N-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide
CID 139963160
4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride
CID 139963149
N-[[3-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]phenyl]methyl]-4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide;hydrochloride
CID 139963132
(E)-N-[[3-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]phenyl]methyl]-3-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 139963177
4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17294132
2-(3-aminophenyl)-N-(2-piperidin-1-ylethyl)acetamide
CID 62500018
2-[(2-chlorophenyl)methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 108997936
N-(2-piperidin-1-ylethyl)-4-sulfamoylbenzamide
CID 68595243
N-[2-(4-sulfamoylphenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 3640741
2-phenyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 975347
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4-sulfamoylphenyl)acetamide
CID 56546473

Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride?
The IUPAC name of N-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride (CID 139963174) is N-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride.
What is the SMILES notation for N-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride?
The canonical SMILES for N-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride is Cl.Cl.NS(=O)(=O)c1ccc(CCNCc2cccc(-c3cccc(CC(=O)NCCN4CCCC4)c3)c2)cc1.
What is the InChIKey of N-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride?
The InChIKey is GASHRZBIJPNZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3S.2ClH/c30-37(35,36)28-11-9-23(10-12-28)13-14-31-22-25-6-4-8-27(20-25)26-7-3-5-24(19-26)21-29(34)32-15-18-33-16-1-2-17-33;;/h3-12,19-20,31H,1-2,13-18,21-22H2,(H,32,34)(H2,30,35,36);2*1H.
What are the key properties of N-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride?
N-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride has a molecular weight of 593.62 g/mol, XLogP of 3.93, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride is sourced from PubChem (CID 139963174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).