3-[2-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]imidazolidine-2,4-dione

C14H17N3O5S — CID 161238359

IUPAC3-[2-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]imidazolidine-2,4-dione
SMILESCS(=O)(=O)N1C[C@H](CCN2C(=O)CNC2=O)Oc2ccccc21
InChIInChI=1S/C14H17N3O5S/c1-23(20,21)17-9-10(22-12-5-3-2-4-11(12)17)6-7-16-13(18)8-15-14(16)19/h2-5,10H,6-9H2,1H3,(H,15,19)/t10-/m0/s1
InChIKeyFTQKLKJPXCCYSZ-JTQLQIEISA-N
MW339.37 g/mol
LogP0.16
Rot. Bonds4

About 3-[2-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]imidazolidine-2,4-dione

3-[2-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]imidazolidine-2,4-dione (PubChem CID 161238359) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-[2-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]imidazolidine-2,4-dione
PubChem CID161238359
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Name3-[2-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]imidazolidine-2,4-dione
SMILESCS(=O)(=O)N1C[C@H](CCN2C(=O)CNC2=O)Oc2ccccc21
InChIInChI=1S/C14H17N3O5S/c1-23(20,21)17-9-10(22-12-5-3-2-4-11(12)17)6-7-16-13(18)8-15-14(16)19/h2-5,10H,6-9H2,1H3,(H,15,19)/t10-/m0/s1
InChIKeyFTQKLKJPXCCYSZ-JTQLQIEISA-N
XLogP0.16
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[2-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]imidazolidine-2,4-dione (CID 161238359) is 3-[2-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]imidazolidine-2,4-dione is CS(=O)(=O)N1C[C@H](CCN2C(=O)CNC2=O)Oc2ccccc21.
What is the InChIKey of 3-[2-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]imidazolidine-2,4-dione?
The InChIKey is FTQKLKJPXCCYSZ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N3O5S/c1-23(20,21)17-9-10(22-12-5-3-2-4-11(12)17)6-7-16-13(18)8-15-14(16)19/h2-5,10H,6-9H2,1H3,(H,15,19)/t10-/m0/s1.
What are the key properties of 3-[2-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]imidazolidine-2,4-dione?
3-[2-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]imidazolidine-2,4-dione has a molecular weight of 339.37 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 161238359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).