3-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]imidazolidine-2,4-dione

C12H17N5O4S — CID 121159679

IUPAC3-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]imidazolidine-2,4-dione
SMILESCC(C)n1cnc(S(=O)(=O)N2CC(N3C(=O)CNC3=O)C2)c1
InChIInChI=1S/C12H17N5O4S/c1-8(2)15-6-10(14-7-15)22(20,21)16-4-9(5-16)17-11(18)3-13-12(17)19/h6-9H,3-5H2,1-2H3,(H,13,19)
InChIKeySUERAJVHFSCVAO-UHFFFAOYSA-N
MW327.37 g/mol
LogP-0.61
Rot. Bonds4

About 3-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]imidazolidine-2,4-dione

3-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]imidazolidine-2,4-dione (PubChem CID 121159679) has the molecular formula C12H17N5O4S and a molecular weight of 327.37 g/mol. Its IUPAC name is 3-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]imidazolidine-2,4-dione
PubChem CID121159679
Molecular FormulaC12H17N5O4S
Molecular Weight327.37 g/mol
Exact Mass327.10
IUPAC Name3-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]imidazolidine-2,4-dione
SMILESCC(C)n1cnc(S(=O)(=O)N2CC(N3C(=O)CNC3=O)C2)c1
InChIInChI=1S/C12H17N5O4S/c1-8(2)15-6-10(14-7-15)22(20,21)16-4-9(5-16)17-11(18)3-13-12(17)19/h6-9H,3-5H2,1-2H3,(H,13,19)
InChIKeySUERAJVHFSCVAO-UHFFFAOYSA-N
XLogP-0.61
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aS)-2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99990220
2-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpyrrolidin-3-yl]triazole
CID 121178903
4-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]morpholine-3,5-dione
CID 119105849
4-bromo-1-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]pyrazole
CID 126901276
1-(4-fluorophenyl)-4-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]piperazine
CID 126892901
2-methyl-4-[5-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 155976957
2-(6-methylpyrimidin-4-yl)-5-(1-propan-2-ylimidazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126858194
3-[1-(4-chlorophenyl)sulfonylazetidin-3-yl]imidazolidine-2,4-dione
CID 121159644
1-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-3-yl]ethanol
CID 109379638
4-[(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyridine
CID 124590329
3-[1-(2-methylpropyl)azetidin-3-yl]imidazolidine-2,4-dione
CID 121183950
1-(1-propan-2-ylimidazol-4-yl)sulfonyl-4-(1,1,1-trifluoropropan-2-yl)piperazine
CID 126771185

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]imidazolidine-2,4-dione?
The IUPAC name of 3-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]imidazolidine-2,4-dione (CID 121159679) is 3-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]imidazolidine-2,4-dione is CC(C)n1cnc(S(=O)(=O)N2CC(N3C(=O)CNC3=O)C2)c1.
What is the InChIKey of 3-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]imidazolidine-2,4-dione?
The InChIKey is SUERAJVHFSCVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4S/c1-8(2)15-6-10(14-7-15)22(20,21)16-4-9(5-16)17-11(18)3-13-12(17)19/h6-9H,3-5H2,1-2H3,(H,13,19).
What are the key properties of 3-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]imidazolidine-2,4-dione?
3-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]imidazolidine-2,4-dione has a molecular weight of 327.37 g/mol, XLogP of -0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-propan-2-ylimidazol-4-yl)sulfonylazetidin-3-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 121159679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).