(5R)-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione

C22H25FN4O4S — CID 31392589

IUPAC(5R)-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
SMILESC[C@]1(c2ccccc2)NC(=O)N(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C22H25FN4O4S/c1-22(17-6-3-2-4-7-17)20(28)27(21(29)24-22)16-25-12-5-13-26(15-14-25)32(30,31)19-10-8-18(23)9-11-19/h2-4,6-11H,5,12-16H2,1H3,(H,24,29)/t22-/m1/s1
InChIKeyVZSZJHKAUPRQPP-JOCHJYFZSA-N
MW460.53 g/mol
LogP1.95
Rot. Bonds5

About (5R)-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione

(5R)-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione (PubChem CID 31392589) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 g/mol. Its IUPAC name is (5R)-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
PubChem CID31392589
Molecular FormulaC22H25FN4O4S
Molecular Weight460.53 g/mol
Exact Mass460.16
IUPAC Name(5R)-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
SMILESC[C@]1(c2ccccc2)NC(=O)N(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C22H25FN4O4S/c1-22(17-6-3-2-4-7-17)20(28)27(21(29)24-22)16-25-12-5-13-26(15-14-25)32(30,31)19-10-8-18(23)9-11-19/h2-4,6-11H,5,12-16H2,1H3,(H,24,29)/t22-/m1/s1
InChIKeyVZSZJHKAUPRQPP-JOCHJYFZSA-N
XLogP1.95
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 51.95
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

5-methyl-5-(4-methylphenyl)-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4-dione
CID 42911148
(5S)-5-methyl-3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 26008941
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 41214600
3-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 42909139
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 46567158
N-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41203446
N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 25336526
(5S)-5-methyl-3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]-5-phenylimidazolidine-2,4-dione
CID 30629728
3'-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]spiro[2,4-dihydro-1H-naphthalene-3,5'-imidazolidine]-2',4'-dione
CID 55351934
(5S)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2455635
3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 43044254
3-[(4-benzylsulfonylpiperazin-1-yl)methyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 42911362

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione (CID 31392589) is (5R)-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione is C[C@]1(c2ccccc2)NC(=O)N(CN2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O.
What is the InChIKey of (5R)-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione?
The InChIKey is VZSZJHKAUPRQPP-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25FN4O4S/c1-22(17-6-3-2-4-7-17)20(28)27(21(29)24-22)16-25-12-5-13-26(15-14-25)32(30,31)19-10-8-18(23)9-11-19/h2-4,6-11H,5,12-16H2,1H3,(H,24,29)/t22-/m1/s1.
What are the key properties of (5R)-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione?
(5R)-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione has a molecular weight of 460.53 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 31392589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).