3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione

C19H25FN4O5S — CID 55434992

IUPAC3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione
SMILESCN1CC(=O)N(CCCC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C19H25FN4O5S/c1-21-14-18(26)24(19(21)27)11-2-4-17(25)22-9-3-10-23(13-12-22)30(28,29)16-7-5-15(20)6-8-16/h5-8H,2-4,9-14H2,1H3
InChIKeyRVLHMQWEIFMPFQ-UHFFFAOYSA-N
MW440.50 g/mol
LogP0.72
Rot. Bonds6

About 3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione

3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione (PubChem CID 55434992) has the molecular formula C19H25FN4O5S and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione
PubChem CID55434992
Molecular FormulaC19H25FN4O5S
Molecular Weight440.50 g/mol
Exact Mass440.15
IUPAC Name3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione
SMILESCN1CC(=O)N(CCCC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C19H25FN4O5S/c1-21-14-18(26)24(19(21)27)11-2-4-17(25)22-9-3-10-23(13-12-22)30(28,29)16-7-5-15(20)6-8-16/h5-8H,2-4,9-14H2,1H3
InChIKeyRVLHMQWEIFMPFQ-UHFFFAOYSA-N
XLogP0.72
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
2-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 167830743
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422553
N-(4-fluorophenyl)-2-[4-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoyl]piperazin-1-yl]acetamide
CID 9405113
3-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one;hydrochloride
CID 119696008
1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione
CID 55909367
1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
CID 16614919
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 18208683
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 31794014
3-(2-chloro-4-fluorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 55772570

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione (CID 55434992) is 3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione is CN1CC(=O)N(CCCC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O.
What is the InChIKey of 3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione?
The InChIKey is RVLHMQWEIFMPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O5S/c1-21-14-18(26)24(19(21)27)11-2-4-17(25)22-9-3-10-23(13-12-22)30(28,29)16-7-5-15(20)6-8-16/h5-8H,2-4,9-14H2,1H3.
What are the key properties of 3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione?
3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione has a molecular weight of 440.50 g/mol, XLogP of 0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione is sourced from PubChem (CID 55434992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).