(5S)-5-cyclopropyl-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methylimidazolidine-2,4-dione

C19H26FN4O4S+ — CID 9451238

IUPAC(5S)-5-cyclopropyl-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methylimidazolidine-2,4-dione
SMILESC[C@@]1(C2CC2)NC(=O)N(C[NH+]2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C19H25FN4O4S/c1-19(14-3-4-14)17(25)24(18(26)21-19)13-22-9-2-10-23(12-11-22)29(27,28)16-7-5-15(20)6-8-16/h5-8,14H,2-4,9-13H2,1H3,(H,21,26)/p+1/t19-/m0/s1
InChIKeySPHNEIJQDLIJMP-IBGZPJMESA-O
MW425.51 g/mol
LogP-0.22
Rot. Bonds5

About (5S)-5-cyclopropyl-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methylimidazolidine-2,4-dione

(5S)-5-cyclopropyl-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methylimidazolidine-2,4-dione (PubChem CID 9451238) has the molecular formula C19H26FN4O4S+ and a molecular weight of 425.51 g/mol. Its IUPAC name is (5S)-5-cyclopropyl-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-cyclopropyl-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methylimidazolidine-2,4-dione
PubChem CID9451238
Molecular FormulaC19H26FN4O4S+
Molecular Weight425.51 g/mol
Exact Mass425.17
IUPAC Name(5S)-5-cyclopropyl-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methylimidazolidine-2,4-dione
SMILESC[C@@]1(C2CC2)NC(=O)N(C[NH+]2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C19H25FN4O4S/c1-19(14-3-4-14)17(25)24(18(26)21-19)13-22-9-2-10-23(12-11-22)29(27,28)16-7-5-15(20)6-8-16/h5-8,14H,2-4,9-13H2,1H3,(H,21,26)/p+1/t19-/m0/s1
InChIKeySPHNEIJQDLIJMP-IBGZPJMESA-O
XLogP-0.22
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 9235330
5,5-dimethyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione
CID 2672035
(5R)-3-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 41197745
2-[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 41102906
(5S)-5-cyclopropyl-3-[2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 41208281
3-[2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 24542042
5-cyclopropyl-3-[[4-(difluoromethylsulfonyl)phenyl]methyl]-5-methylimidazolidine-2,4-dione
CID 78827283
(5S)-5-cyclopropyl-3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 9235504
1-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]pyrrolidine-2,5-dione
CID 2663722
1-cyclopentyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4742647
1-[[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9325781
(5R)-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 31392589

Frequently Asked Questions

What is the IUPAC name of (5S)-5-cyclopropyl-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-cyclopropyl-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methylimidazolidine-2,4-dione (CID 9451238) is (5S)-5-cyclopropyl-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-cyclopropyl-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-cyclopropyl-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methylimidazolidine-2,4-dione is C[C@@]1(C2CC2)NC(=O)N(C[NH+]2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O.
What is the InChIKey of (5S)-5-cyclopropyl-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is SPHNEIJQDLIJMP-IBGZPJMESA-O. The full InChI is InChI=1S/C19H25FN4O4S/c1-19(14-3-4-14)17(25)24(18(26)21-19)13-22-9-2-10-23(12-11-22)29(27,28)16-7-5-15(20)6-8-16/h5-8,14H,2-4,9-13H2,1H3,(H,21,26)/p+1/t19-/m0/s1.
What are the key properties of (5S)-5-cyclopropyl-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methylimidazolidine-2,4-dione?
(5S)-5-cyclopropyl-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 425.51 g/mol, XLogP of -0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-cyclopropyl-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 9451238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).