(E)-4-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid

C22H20ClN3O7S — CID 27915967

IUPAC(E)-4-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
SMILESNS(=O)(=O)c1ccc(CCN(C(=O)/C=C/C(=O)O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C22H20ClN3O7S/c23-15-3-5-16(6-4-15)26-20(28)13-18(22(26)31)25(19(27)9-10-21(29)30)12-11-14-1-7-17(8-2-14)34(24,32)33/h1-10,18H,11-13H2,(H,29,30)(H2,24,32,33)/b10-9+/t18-/m0/s1
InChIKeyWILUMFIWGGASCW-BBVFFXRHSA-N
MW505.94 g/mol
LogP1.33
Rot. Bonds8

About (E)-4-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 27915967) has the molecular formula C22H20ClN3O7S and a molecular weight of 505.94 g/mol. Its IUPAC name is (E)-4-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
PubChem CID27915967
Molecular FormulaC22H20ClN3O7S
Molecular Weight505.94 g/mol
Exact Mass505.07
IUPAC Name(E)-4-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
SMILESNS(=O)(=O)c1ccc(CCN(C(=O)/C=C/C(=O)O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C22H20ClN3O7S/c23-15-3-5-16(6-4-15)26-20(28)13-18(22(26)31)25(19(27)9-10-21(29)30)12-11-14-1-7-17(8-2-14)34(24,32)33/h1-10,18H,11-13H2,(H,29,30)(H2,24,32,33)/b10-9+/t18-/m0/s1
InChIKeyWILUMFIWGGASCW-BBVFFXRHSA-N
XLogP1.33
TPSA155.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.94
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 3109141
4-[[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 3121059
(E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 40657099
(E)-4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 6019841
N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25048835
N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-2-fluoro-N-(2-phenylethyl)benzamide
CID 25043381
4-[2-[(4-chlorophenyl)sulfonyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]ethyl]benzenesulfonamide
CID 25048801
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25045327
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25048847
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-2-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25037000
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 25046275
2-(4-chlorophenyl)-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)acetamide
CID 23998801

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid (CID 27915967) is (E)-4-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid is NS(=O)(=O)c1ccc(CCN(C(=O)/C=C/C(=O)O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of (E)-4-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is WILUMFIWGGASCW-BBVFFXRHSA-N. The full InChI is InChI=1S/C22H20ClN3O7S/c23-15-3-5-16(6-4-15)26-20(28)13-18(22(26)31)25(19(27)9-10-21(29)30)12-11-14-1-7-17(8-2-14)34(24,32)33/h1-10,18H,11-13H2,(H,29,30)(H2,24,32,33)/b10-9+/t18-/m0/s1.
What are the key properties of (E)-4-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 505.94 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 27915967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).