N-[[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide

C21H23N3O5S — CID 123553021

IUPACN-[[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)NCc2cccc(-c3ccc(CNS(C)(=O)=O)cc3)c2)C(=O)C1=O
InChIInChI=1S/C21H23N3O5S/c1-24-13-18(19(25)21(24)27)20(26)22-11-15-4-3-5-17(10-15)16-8-6-14(7-9-16)12-23-30(2,28)29/h3-10,18,23H,11-13H2,1-2H3,(H,22,26)
InChIKeyPUCLWSIDXNQAPX-UHFFFAOYSA-N
MW429.50 g/mol
LogP0.68
Rot. Bonds7

About N-[[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide

N-[[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide (PubChem CID 123553021) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
PubChem CID123553021
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC NameN-[[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
SMILESCN1CC(C(=O)NCc2cccc(-c3ccc(CNS(C)(=O)=O)cc3)c2)C(=O)C1=O
InChIInChI=1S/C21H23N3O5S/c1-24-13-18(19(25)21(24)27)20(26)22-11-15-4-3-5-17(10-15)16-8-6-14(7-9-16)12-23-30(2,28)29/h3-10,18,23H,11-13H2,1-2H3,(H,22,26)
InChIKeyPUCLWSIDXNQAPX-UHFFFAOYSA-N
XLogP0.68
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-methyl-4,5-dioxo-N-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 123165000
N-[[3-(4-chlorophenyl)phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 123724704
N-[[3-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 123320552
methyl 3-[3-[[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]methyl]phenyl]benzoate
CID 123379261
N-[(4-benzoylphenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 123251727
N-[[4-[2-[3-[3-(methanesulfonamidomethyl)phenyl]phenyl]phenyl]phenyl]methyl]acetamide
CID 173090608
N-[[3-[4-(2-oxopiperidin-1-yl)phenyl]phenyl]methyl]methanesulfonamide
CID 154999224
1-methyl-N-[(3-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 146358334
N-[3-(methanesulfonamidomethyl)phenyl]cyclopropanecarboxamide
CID 47134978
N-[[3-[6-(2-oxopiperidin-1-yl)-3-pyridinyl]phenyl]methyl]methanesulfonamide
CID 154999229
CID 70601747
CID 70601747
4-hydroxy-1-methyl-3-[1-[(3-phenylphenyl)methylamino]ethenyl]-2H-pyrrol-5-one
CID 122447898

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
The IUPAC name of N-[[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide (CID 123553021) is N-[[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide is CN1CC(C(=O)NCc2cccc(-c3ccc(CNS(C)(=O)=O)cc3)c2)C(=O)C1=O.
What is the InChIKey of N-[[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
The InChIKey is PUCLWSIDXNQAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-24-13-18(19(25)21(24)27)20(26)22-11-15-4-3-5-17(10-15)16-8-6-14(7-9-16)12-23-30(2,28)29/h3-10,18,23H,11-13H2,1-2H3,(H,22,26).
What are the key properties of N-[[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide?
N-[[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(methanesulfonamidomethyl)phenyl]phenyl]methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide is sourced from PubChem (CID 123553021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).