N-[[3-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]phenyl]methyl]-4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide;hydrochloride

C39H47ClN4O4S — CID 139963132

IUPACN-[[3-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]phenyl]methyl]-4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccc(CCN(Cc2cccc(-c3cccc(CC(=O)NCCN4CCCC4)c3)c2)C(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C39H46N4O4S.ClH/c40-48(46,47)37-19-17-32(18-20-37)21-25-43(39(45)16-8-11-31-9-2-1-3-10-31)30-34-13-7-15-36(28-34)35-14-6-12-33(27-35)29-38(44)41-22-26-42-23-4-5-24-42;/h1-3,6-7,9-10,12-15,17-20,27-28H,4-5,8,11,16,21-26,29-30H2,(H,41,44)(H2,40,46,47);1H
InChIKeyKQEZNLYQANQXQX-UHFFFAOYSA-N
MW703.35 g/mol
LogP5.77
Rot. Bonds16

About N-[[3-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]phenyl]methyl]-4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide;hydrochloride

N-[[3-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]phenyl]methyl]-4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide;hydrochloride (PubChem CID 139963132) has the molecular formula C39H47ClN4O4S and a molecular weight of 703.35 g/mol. Its IUPAC name is N-[[3-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]phenyl]methyl]-4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide;hydrochloride.

Molecular Properties

Compound NameN-[[3-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]phenyl]methyl]-4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide;hydrochloride
PubChem CID139963132
Molecular FormulaC39H47ClN4O4S
Molecular Weight703.35 g/mol
Exact Mass702.30
IUPAC NameN-[[3-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]phenyl]methyl]-4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide;hydrochloride
SMILESCl.NS(=O)(=O)c1ccc(CCN(Cc2cccc(-c3cccc(CC(=O)NCCN4CCCC4)c3)c2)C(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C39H46N4O4S.ClH/c40-48(46,47)37-19-17-32(18-20-37)21-25-43(39(45)16-8-11-31-9-2-1-3-10-31)30-34-13-7-15-36(28-34)35-14-6-12-33(27-35)29-38(44)41-22-26-42-23-4-5-24-42;/h1-3,6-7,9-10,12-15,17-20,27-28H,4-5,8,11,16,21-26,29-30H2,(H,41,44)(H2,40,46,47);1H
InChIKeyKQEZNLYQANQXQX-UHFFFAOYSA-N
XLogP5.77
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.35
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
N-(2-pyrrolidin-1-ylethyl)-2-[3-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]phenyl]acetamide;dihydrochloride
CID 139963174
2-[3-[[4-methylpentanoyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)pyridine-4-carboxamide;dihydrochloride
CID 139963118
2-[3-[3-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 139963138
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4-sulfamoylphenyl)acetamide
CID 56546473
2-phenyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 975347
N-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide
CID 139963160
2-(3-aminophenyl)-N-(2-piperidin-1-ylethyl)acetamide
CID 62500018
4-[2-[[3-[3-(2-pyrrolidin-1-ylethoxy)phenyl]phenyl]methylamino]ethyl]benzenesulfonamide;dihydrochloride
CID 139963149
N-(2-piperidin-1-ylethyl)-4-sulfamoylbenzamide
CID 68595243
2-(3-hydroxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 62992551
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(4-sulfamoylphenyl)propanamide
CID 41438320

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]phenyl]methyl]-4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide;hydrochloride?
The IUPAC name of 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) is N-[[3-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]phenyl]methyl]-4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide;hydrochloride.
What is the SMILES notation for N-[[3-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]phenyl]methyl]-4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide;hydrochloride?
The canonical SMILES for N-[[3-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]phenyl]methyl]-4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide;hydrochloride is Cl.NS(=O)(=O)c1ccc(CCN(Cc2cccc(-c3cccc(CC(=O)NCCN4CCCC4)c3)c2)C(=O)CCCc2ccccc2)cc1.
What is the InChIKey of N-[[3-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]phenyl]methyl]-4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide;hydrochloride?
The InChIKey is KQEZNLYQANQXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O4S.ClH/c40-48(46,47)37-19-17-32(18-20-37)21-25-43(39(45)16-8-11-31-9-2-1-3-10-31)30-34-13-7-15-36(28-34)35-14-6-12-33(27-35)29-38(44)41-22-26-42-23-4-5-24-42;/h1-3,6-7,9-10,12-15,17-20,27-28H,4-5,8,11,16,21-26,29-30H2,(H,41,44)(H2,40,46,47);1H.
What are the key properties of N-[[3-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]phenyl]methyl]-4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide;hydrochloride?
N-[[3-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]phenyl]methyl]-4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide;hydrochloride has a molecular weight of 703.35 g/mol, XLogP of 5.77, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]phenyl]methyl]-4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide;hydrochloride is sourced from PubChem (CID 139963132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).