(5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione

C25H32N4O4S — CID 26008941

IUPAC(5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)N2CCCN(CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)CC2)cc1
InChIInChI=1S/C25H32N4O4S/c1-20-9-11-22(12-10-20)34(32,33)28-16-6-15-27(17-18-28)19-29-23(30)25(2,26-24(29)31)14-13-21-7-4-3-5-8-21/h3-5,7-12H,6,13-19H2,1-2H3,(H,26,31)/t25-/m0/s1
InChIKeySBAFVDWZQXMGFU-VWLOTQADSA-N
MW484.62 g/mol
LogP2.59
Rot. Bonds7

About (5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione

(5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione (PubChem CID 26008941) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is (5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
PubChem CID26008941
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name(5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)N2CCCN(CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)CC2)cc1
InChIInChI=1S/C25H32N4O4S/c1-20-9-11-22(12-10-20)34(32,33)28-16-6-15-27(17-18-28)19-29-23(30)25(2,26-24(29)31)14-13-21-7-4-3-5-8-21/h3-5,7-12H,6,13-19H2,1-2H3,(H,26,31)/t25-/m0/s1
InChIKeySBAFVDWZQXMGFU-VWLOTQADSA-N
XLogP2.59
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 31392589
8-methyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2120863
1-(4-methylphenyl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 1072237
5-methyl-5-(4-methylphenyl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4-dione
CID 42911148
N-(2,3-dimethylphenyl)-2-[4-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]acetamide
CID 30722022
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 46567158
3'-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 55351934
1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane
CID 3870068
(5R)-5-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7171016
3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione
CID 18133839
N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-2-piperidin-1-ylacetamide
CID 18087188
4-methyl-N-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 41209789

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione (CID 26008941) is (5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione is Cc1ccc(S(=O)(=O)N2CCCN(CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)CC2)cc1.
What is the InChIKey of (5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The InChIKey is SBAFVDWZQXMGFU-VWLOTQADSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-20-9-11-22(12-10-20)34(32,33)28-16-6-15-27(17-18-28)19-29-23(30)25(2,26-24(29)31)14-13-21-7-4-3-5-8-21/h3-5,7-12H,6,13-19H2,1-2H3,(H,26,31)/t25-/m0/s1.
What are the key properties of (5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
(5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione has a molecular weight of 484.62 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 26008941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).