4-[2-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]benzenesulfonamide

C29H29BrN2O5S — CID 124891337

IUPAC4-[2-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C29H29BrN2O5S/c1-29(2,3)21-10-6-19(7-11-21)25-24(26(33)20-8-12-22(30)13-9-20)27(34)28(35)32(25)17-16-18-4-14-23(15-5-18)38(31,36)37/h4-15,25,33H,16-17H2,1-3H3,(H2,31,36,37)/t25-/m1/s1
InChIKeyUGAANUHMSDMBAI-RUZDIDTESA-N
MW597.53 g/mol
LogP5.06
Rot. Bonds6

About 4-[2-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]benzenesulfonamide

4-[2-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]benzenesulfonamide (PubChem CID 124891337) has the molecular formula C29H29BrN2O5S and a molecular weight of 597.53 g/mol. Its IUPAC name is 4-[2-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]benzenesulfonamide
PubChem CID124891337
Molecular FormulaC29H29BrN2O5S
Molecular Weight597.53 g/mol
Exact Mass596.10
IUPAC Name4-[2-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C29H29BrN2O5S/c1-29(2,3)21-10-6-19(7-11-21)25-24(26(33)20-8-12-22(30)13-9-20)27(34)28(35)32(25)17-16-18-4-14-23(15-5-18)38(31,36)37/h4-15,25,33H,16-17H2,1-3H3,(H2,31,36,37)/t25-/m1/s1
InChIKeyUGAANUHMSDMBAI-RUZDIDTESA-N
XLogP5.06
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.53
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108719148
(4E,5R)-5-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98166331
5-(4-bromophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 5175585
5-(4-tert-butylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 5162166
5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3403995
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2,3-dione
CID 108719149
(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
CID 108719398
(4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108719402
(4Z)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108620856
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 7421441
4-[(E)-[(2R)-2-(4-tert-butylphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 98333447
(5R)-5-(4-bromophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 7403969

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]benzenesulfonamide (CID 124891337) is 4-[2-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]benzenesulfonamide is CC(C)(C)c1ccc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[2-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]benzenesulfonamide?
The InChIKey is UGAANUHMSDMBAI-RUZDIDTESA-N. The full InChI is InChI=1S/C29H29BrN2O5S/c1-29(2,3)21-10-6-19(7-11-21)25-24(26(33)20-8-12-22(30)13-9-20)27(34)28(35)32(25)17-16-18-4-14-23(15-5-18)38(31,36)37/h4-15,25,33H,16-17H2,1-3H3,(H2,31,36,37)/t25-/m1/s1.
What are the key properties of 4-[2-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]benzenesulfonamide?
4-[2-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]benzenesulfonamide has a molecular weight of 597.53 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-3-[(4-bromophenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 124891337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).