(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

C38H42N4O4S — CID 139963177

IUPAC(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
SMILESNS(=O)(=O)c1ccc(CCN(Cc2cccc(-c3cccc(CC(=O)NCCN4CCCC4)c3)c2)C(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C38H42N4O4S/c39-47(45,46)36-17-14-31(15-18-36)20-24-42(38(44)19-16-30-8-2-1-3-9-30)29-33-11-7-13-35(27-33)34-12-6-10-32(26-34)28-37(43)40-21-25-41-22-4-5-23-41/h1-3,6-19,26-27H,4-5,20-25,28-29H2,(H,40,43)(H2,39,45,46)/b19-16+
InChIKeyHNIFRGZFADXSBL-KNTRCKAVSA-N
MW650.85 g/mol
LogP5.04
Rot. Bonds14

About (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

(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 (PubChem CID 139963177) has the molecular formula C38H42N4O4S and a molecular weight of 650.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139963177
Molecular FormulaC38H42N4O4S
Molecular Weight650.85 g/mol
Exact Mass650.29
IUPAC Name(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
SMILESNS(=O)(=O)c1ccc(CCN(Cc2cccc(-c3cccc(CC(=O)NCCN4CCCC4)c3)c2)C(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C38H42N4O4S/c39-47(45,46)36-17-14-31(15-18-36)20-24-42(38(44)19-16-30-8-2-1-3-9-30)29-33-11-7-13-35(27-33)34-12-6-10-32(26-34)28-37(43)40-21-25-41-22-4-5-23-41/h1-3,6-19,26-27H,4-5,20-25,28-29H2,(H,40,43)(H2,39,45,46)/b19-16+
InChIKeyHNIFRGZFADXSBL-KNTRCKAVSA-N
XLogP5.04
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.85
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
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
2-phenyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 975347
(E)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]-3-phenylprop-2-enamide
CID 44534821
N-(2-pyrrolidin-1-ylethyl)-2-[3-[[2-(4-sulfamoylphenyl)ethylamino]methyl]phenyl]pyridine-4-carboxamide
CID 139963160
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(4-sulfamoylphenyl)acetamide
CID 56546473
2-(3-aminophenyl)-N-(2-piperidin-1-ylethyl)acetamide
CID 62500018
N-(2-piperidin-1-ylethyl)-4-sulfamoylbenzamide
CID 68595243
(E)-N-[[2-(3-morpholin-4-ylpropoxy)phenyl]methyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 22764059
(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NS(=O)(=O)c1ccc(CCN(Cc2cccc(-c3cccc(CC(=O)NCCN4CCCC4)c3)c2)C(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is HNIFRGZFADXSBL-KNTRCKAVSA-N. The full InChI is InChI=1S/C38H42N4O4S/c39-47(45,46)36-17-14-31(15-18-36)20-24-42(38(44)19-16-30-8-2-1-3-9-30)29-33-11-7-13-35(27-33)34-12-6-10-32(26-34)28-37(43)40-21-25-41-22-4-5-23-41/h1-3,6-19,26-27H,4-5,20-25,28-29H2,(H,40,43)(H2,39,45,46)/b19-16+.
What are the key properties of (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?
(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 has a molecular weight of 650.85 g/mol, XLogP of 5.04, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139963177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).