(5S)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]imidazolidine-2,4-dione

C23H23N3O7S — CID 2525067

IUPAC(5S)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]imidazolidine-2,4-dione
SMILESC[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O
InChIInChI=1S/C23H23N3O7S/c1-23(16-6-9-19-20(12-16)33-14-32-19)21(28)26(22(29)24-23)13-18(27)15-4-7-17(8-5-15)34(30,31)25-10-2-3-11-25/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,24,29)/t23-/m0/s1
InChIKeyHSFVSRQYHWJGLC-QHCPKHFHSA-N
MW485.52 g/mol
LogP1.85
Rot. Bonds6

About (5S)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]imidazolidine-2,4-dione

(5S)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]imidazolidine-2,4-dione (PubChem CID 2525067) has the molecular formula C23H23N3O7S and a molecular weight of 485.52 g/mol. Its IUPAC name is (5S)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]imidazolidine-2,4-dione
PubChem CID2525067
Molecular FormulaC23H23N3O7S
Molecular Weight485.52 g/mol
Exact Mass485.13
IUPAC Name(5S)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]imidazolidine-2,4-dione
SMILESC[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O
InChIInChI=1S/C23H23N3O7S/c1-23(16-6-9-19-20(12-16)33-14-32-19)21(28)26(22(29)24-23)13-18(27)15-4-7-17(8-5-15)34(30,31)25-10-2-3-11-25/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,24,29)/t23-/m0/s1
InChIKeyHSFVSRQYHWJGLC-QHCPKHFHSA-N
XLogP1.85
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]imidazolidine-2,4-dione
CID 17452081
(5R)-5-(1,3-benzodioxol-5-yl)-3-[2-(4-ethylphenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7359170
(5S)-5-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 41058914
(5S)-5-(1,3-benzodioxol-5-yl)-3-[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7691904
(5S)-3-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione
CID 97353832
(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(4-ethylphenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7962117
2-[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N,N-dimethylacetamide
CID 17441791
(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[2-oxo-2-(4-propylphenyl)ethyl]imidazolidine-2,4-dione
CID 7483818
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-(3-bromophenyl)-5-methylimidazolidine-2,4-dione
CID 24687542
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-ethylacetamide
CID 40931059
(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 97353786
ethyl 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7692011

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]imidazolidine-2,4-dione (CID 2525067) is (5S)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]imidazolidine-2,4-dione is C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O.
What is the InChIKey of (5S)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]imidazolidine-2,4-dione?
The InChIKey is HSFVSRQYHWJGLC-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23N3O7S/c1-23(16-6-9-19-20(12-16)33-14-32-19)21(28)26(22(29)24-23)13-18(27)15-4-7-17(8-5-15)34(30,31)25-10-2-3-11-25/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,24,29)/t23-/m0/s1.
What are the key properties of (5S)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]imidazolidine-2,4-dione?
(5S)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]imidazolidine-2,4-dione has a molecular weight of 485.52 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1,3-benzodioxol-5-yl)-5-methyl-3-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 2525067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).