(5S)-3-[(4-bromophenyl)methyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione

C13H15BrN2O4S — CID 40750751

IUPAC(5S)-3-[(4-bromophenyl)methyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione
SMILESCS(=O)(=O)CC[C@@H]1NC(=O)N(Cc2ccc(Br)cc2)C1=O
InChIInChI=1S/C13H15BrN2O4S/c1-21(19,20)7-6-11-12(17)16(13(18)15-11)8-9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3,(H,15,18)/t11-/m0/s1
InChIKeyCEINQWSCQJGOHC-NSHDSACASA-N
MW375.24 g/mol
LogP1.30
Rot. Bonds5

About (5S)-3-[(4-bromophenyl)methyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione

(5S)-3-[(4-bromophenyl)methyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione (PubChem CID 40750751) has the molecular formula C13H15BrN2O4S and a molecular weight of 375.24 g/mol. Its IUPAC name is (5S)-3-[(4-bromophenyl)methyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(4-bromophenyl)methyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione
PubChem CID40750751
Molecular FormulaC13H15BrN2O4S
Molecular Weight375.24 g/mol
Exact Mass373.99
IUPAC Name(5S)-3-[(4-bromophenyl)methyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione
SMILESCS(=O)(=O)CC[C@@H]1NC(=O)N(Cc2ccc(Br)cc2)C1=O
InChIInChI=1S/C13H15BrN2O4S/c1-21(19,20)7-6-11-12(17)16(13(18)15-11)8-9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3,(H,15,18)/t11-/m0/s1
InChIKeyCEINQWSCQJGOHC-NSHDSACASA-N
XLogP1.30
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(4-bromophenyl)methyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[(4-bromophenyl)methyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione (CID 40750751) is (5S)-3-[(4-bromophenyl)methyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[(4-bromophenyl)methyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[(4-bromophenyl)methyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione is CS(=O)(=O)CC[C@@H]1NC(=O)N(Cc2ccc(Br)cc2)C1=O.
What is the InChIKey of (5S)-3-[(4-bromophenyl)methyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione?
The InChIKey is CEINQWSCQJGOHC-NSHDSACASA-N. The full InChI is InChI=1S/C13H15BrN2O4S/c1-21(19,20)7-6-11-12(17)16(13(18)15-11)8-9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3,(H,15,18)/t11-/m0/s1.
What are the key properties of (5S)-3-[(4-bromophenyl)methyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione?
(5S)-3-[(4-bromophenyl)methyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione has a molecular weight of 375.24 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(4-bromophenyl)methyl]-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 40750751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).