(5S)-3-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione

C18H25N4O4S+ — CID 9235330

IUPAC(5S)-3-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
SMILESC[C@@]1(C2CC2)NC(=O)N(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O
InChIInChI=1S/C18H24N4O4S/c1-18(14-7-8-14)16(23)22(17(24)19-18)13-20-9-11-21(12-10-20)27(25,26)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3,(H,19,24)/p+1/t18-/m0/s1
InChIKeyMVVMSMHIWTYECO-SFHVURJKSA-O
MW393.49 g/mol
LogP-0.75
Rot. Bonds5

About (5S)-3-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione

(5S)-3-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione (PubChem CID 9235330) has the molecular formula C18H25N4O4S+ and a molecular weight of 393.49 g/mol. Its IUPAC name is (5S)-3-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
PubChem CID9235330
Molecular FormulaC18H25N4O4S+
Molecular Weight393.49 g/mol
Exact Mass393.16
IUPAC Name(5S)-3-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
SMILESC[C@@]1(C2CC2)NC(=O)N(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O
InChIInChI=1S/C18H24N4O4S/c1-18(14-7-8-14)16(23)22(17(24)19-18)13-20-9-11-21(12-10-20)27(25,26)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3,(H,19,24)/p+1/t18-/m0/s1
InChIKeyMVVMSMHIWTYECO-SFHVURJKSA-O
XLogP-0.75
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 5-0.75
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)-5-cyclopropyl-3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 9451238
5,5-dimethyl-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione
CID 2672035
1-[[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9325781
3-[2-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 24542042
2-[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 41102906
(5R)-3-[[4-(2-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 31325239
(5R)-3-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 41197745
(5R)-5-cyclopropyl-3-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 31325392
(5S)-5-cyclopropyl-3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 9235504
(5R)-5-cyclopropyl-5-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]imidazolidine-2,4-dione
CID 34647547
3-[[benzhydryl(methyl)amino]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 42937052
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione (CID 9235330) is (5S)-3-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione is C[C@@]1(C2CC2)NC(=O)N(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)C1=O.
What is the InChIKey of (5S)-3-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione?
The InChIKey is MVVMSMHIWTYECO-SFHVURJKSA-O. The full InChI is InChI=1S/C18H24N4O4S/c1-18(14-7-8-14)16(23)22(17(24)19-18)13-20-9-11-21(12-10-20)27(25,26)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3,(H,19,24)/p+1/t18-/m0/s1.
What are the key properties of (5S)-3-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione?
(5S)-3-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione has a molecular weight of 393.49 g/mol, XLogP of -0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 9235330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).