[4-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate

C25H23N3O6S — CID 55342948

IUPAC[4-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NN3C(=O)NC(C)(c4ccccc4)C3=O)cc2)c1
InChIInChI=1S/C25H23N3O6S/c1-16-9-10-17(2)21(15-16)35(32,33)34-20-13-11-18(12-14-20)22(29)27-28-23(30)25(3,26-24(28)31)19-7-5-4-6-8-19/h4-15H,1-3H3,(H,26,31)(H,27,29)
InChIKeyITNWBGQFFKCXOB-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.18
Rot. Bonds6

About [4-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate

[4-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 55342948) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is [4-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID55342948
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name[4-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NN3C(=O)NC(C)(c4ccccc4)C3=O)cc2)c1
InChIInChI=1S/C25H23N3O6S/c1-16-9-10-17(2)21(15-16)35(32,33)34-20-13-11-18(12-14-20)22(29)27-28-23(30)25(3,26-24(28)31)19-7-5-4-6-8-19/h4-15H,1-3H3,(H,26,31)(H,27,29)
InChIKeyITNWBGQFFKCXOB-UHFFFAOYSA-N
XLogP3.18
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethoxy-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]benzamide
CID 8879493
N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-4-(trifluoromethyl)benzamide
CID 84861598
N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41203446
[4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 3524001
4-(ethylsulfanylmethyl)-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)benzamide
CID 55902374
[4-[(2-fluorophenyl)methylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 7924612
[4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 35511674
[4-(prop-2-enylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 26641488
2-bromo-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]benzamide
CID 8879406
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)benzamide
CID 55542313
[4-[[(3-nitrobenzoyl)amino]carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 26534154
[4-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propylcarbamoyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 55863507

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [4-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate (CID 55342948) is [4-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [4-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [4-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate is Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NN3C(=O)NC(C)(c4ccccc4)C3=O)cc2)c1.
What is the InChIKey of [4-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is ITNWBGQFFKCXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-16-9-10-17(2)21(15-16)35(32,33)34-20-13-11-18(12-14-20)22(29)27-28-23(30)25(3,26-24(28)31)19-7-5-4-6-8-19/h4-15H,1-3H3,(H,26,31)(H,27,29).
What are the key properties of [4-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate?
[4-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 493.54 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)carbamoyl]phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 55342948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).