3-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]sulfonylbenzoic acid

C17H14N2O6S — CID 139711429

IUPAC3-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2C(=O)N[C@@H](Cc3ccccc3)C2=O)c1
InChIInChI=1S/C17H14N2O6S/c20-15-14(9-11-5-2-1-3-6-11)18-17(23)19(15)26(24,25)13-8-4-7-12(10-13)16(21)22/h1-8,10,14H,9H2,(H,18,23)(H,21,22)/t14-/m0/s1
InChIKeyYBWIXHRFOZNNHM-AWEZNQCLSA-N
MW374.37 g/mol
LogP1.24
Rot. Bonds5

About 3-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]sulfonylbenzoic acid

3-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]sulfonylbenzoic acid (PubChem CID 139711429) has the molecular formula C17H14N2O6S and a molecular weight of 374.37 g/mol. Its IUPAC name is 3-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]sulfonylbenzoic acid
PubChem CID139711429
Molecular FormulaC17H14N2O6S
Molecular Weight374.37 g/mol
Exact Mass374.06
IUPAC Name3-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2C(=O)N[C@@H](Cc3ccccc3)C2=O)c1
InChIInChI=1S/C17H14N2O6S/c20-15-14(9-11-5-2-1-3-6-11)18-17(23)19(15)26(24,25)13-8-4-7-12(10-13)16(21)22/h1-8,10,14H,9H2,(H,18,23)(H,21,22)/t14-/m0/s1
InChIKeyYBWIXHRFOZNNHM-AWEZNQCLSA-N
XLogP1.24
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-benzyl-3-(3,4-dimethylphenyl)sulfonylimidazolidine-2,4-dione
CID 139711441
3-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]sulfonylbenzoic acid
CID 110607825
3-(2,5-dioxo-3-phenylimidazolidin-1-yl)sulfonylbenzoic acid
CID 10737216
3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
3-[(2E)-2-[1-(benzenesulfonyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]sulfonylbenzoic acid;carbon dioxide
CID 158142299
3-(4-benzylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 3436224
3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
CID 87378552
CID 87378552
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
3-[3-(hydroxymethyl)phenyl]sulfonylbenzoic acid
CID 154157904
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid
CID 141107133

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]sulfonylbenzoic acid (CID 139711429) is 3-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2C(=O)N[C@@H](Cc3ccccc3)C2=O)c1.
What is the InChIKey of 3-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is YBWIXHRFOZNNHM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14N2O6S/c20-15-14(9-11-5-2-1-3-6-11)18-17(23)19(15)26(24,25)13-8-4-7-12(10-13)16(21)22/h1-8,10,14H,9H2,(H,18,23)(H,21,22)/t14-/m0/s1.
What are the key properties of 3-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]sulfonylbenzoic acid?
3-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]sulfonylbenzoic acid has a molecular weight of 374.37 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-benzyl-2,5-dioxoimidazolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 139711429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).