N-[(3,4-dichlorophenyl)methyl]-1-[4-(methanesulfonamido)-4-oxobutyl]-N-methyl-4,5-dioxopyrrolidine-3-carboxamide

C18H21Cl2N3O6S — CID 91068498

IUPACN-[(3,4-dichlorophenyl)methyl]-1-[4-(methanesulfonamido)-4-oxobutyl]-N-methyl-4,5-dioxopyrrolidine-3-carboxamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CN(CCCC(=O)NS(C)(=O)=O)C(=O)C1=O
InChIInChI=1S/C18H21Cl2N3O6S/c1-22(9-11-5-6-13(19)14(20)8-11)17(26)12-10-23(18(27)16(12)25)7-3-4-15(24)21-30(2,28)29/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,21,24)
InChIKeyJHFWDDCGUWGOSZ-UHFFFAOYSA-N
MW478.35 g/mol
LogP0.84
Rot. Bonds8

About N-[(3,4-dichlorophenyl)methyl]-1-[4-(methanesulfonamido)-4-oxobutyl]-N-methyl-4,5-dioxopyrrolidine-3-carboxamide

N-[(3,4-dichlorophenyl)methyl]-1-[4-(methanesulfonamido)-4-oxobutyl]-N-methyl-4,5-dioxopyrrolidine-3-carboxamide (PubChem CID 91068498) has the molecular formula C18H21Cl2N3O6S and a molecular weight of 478.35 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-1-[4-(methanesulfonamido)-4-oxobutyl]-N-methyl-4,5-dioxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-1-[4-(methanesulfonamido)-4-oxobutyl]-N-methyl-4,5-dioxopyrrolidine-3-carboxamide
PubChem CID91068498
Molecular FormulaC18H21Cl2N3O6S
Molecular Weight478.35 g/mol
Exact Mass477.05
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-1-[4-(methanesulfonamido)-4-oxobutyl]-N-methyl-4,5-dioxopyrrolidine-3-carboxamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CN(CCCC(=O)NS(C)(=O)=O)C(=O)C1=O
InChIInChI=1S/C18H21Cl2N3O6S/c1-22(9-11-5-6-13(19)14(20)8-11)17(26)12-10-23(18(27)16(12)25)7-3-4-15(24)21-30(2,28)29/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,21,24)
InChIKeyJHFWDDCGUWGOSZ-UHFFFAOYSA-N
XLogP0.84
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoylamino]acetic acid
CID 91310424
1-cyclopropyl-N-[(3,4-dichlorophenyl)methyl]-N-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 91500804
N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-5-oxo-1-[4-oxo-4-[(1-phenylcyclopropyl)sulfonylamino]butyl]-2H-pyrrole-3-carboxamide
CID 54704662
N-[(3,4-dichlorophenyl)methyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-4-oxobutyl]-4-hydroxy-N-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 54704631
methyl 5-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]pentanoate
CID 142849014
N-[3-(3,4-dichlorophenyl)propyl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123837768
N-[(4-fluorophenyl)methyl]-N-methyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 91460941
3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid
CID 123627439
N-[(3,5-dichlorophenyl)methyl]-N,1-dimethyl-4,5-dioxopyrrolidine-3-carboxamide
CID 90923086
N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123426434
2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976691
N-[3-(3,4-dichlorophenyl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123320002

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-[4-(methanesulfonamido)-4-oxobutyl]-N-methyl-4,5-dioxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-[4-(methanesulfonamido)-4-oxobutyl]-N-methyl-4,5-dioxopyrrolidine-3-carboxamide (CID 91068498) is N-[(3,4-dichlorophenyl)methyl]-1-[4-(methanesulfonamido)-4-oxobutyl]-N-methyl-4,5-dioxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-1-[4-(methanesulfonamido)-4-oxobutyl]-N-methyl-4,5-dioxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-1-[4-(methanesulfonamido)-4-oxobutyl]-N-methyl-4,5-dioxopyrrolidine-3-carboxamide is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CN(CCCC(=O)NS(C)(=O)=O)C(=O)C1=O.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-1-[4-(methanesulfonamido)-4-oxobutyl]-N-methyl-4,5-dioxopyrrolidine-3-carboxamide?
The InChIKey is JHFWDDCGUWGOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O6S/c1-22(9-11-5-6-13(19)14(20)8-11)17(26)12-10-23(18(27)16(12)25)7-3-4-15(24)21-30(2,28)29/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,21,24).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-1-[4-(methanesulfonamido)-4-oxobutyl]-N-methyl-4,5-dioxopyrrolidine-3-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-1-[4-(methanesulfonamido)-4-oxobutyl]-N-methyl-4,5-dioxopyrrolidine-3-carboxamide has a molecular weight of 478.35 g/mol, XLogP of 0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-1-[4-(methanesulfonamido)-4-oxobutyl]-N-methyl-4,5-dioxopyrrolidine-3-carboxamide is sourced from PubChem (CID 91068498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).