5-[5-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]-5-methylimidazolidine-2,4-dione

C17H23N3O6S — CID 129001398

IUPAC5-[5-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](CO)[C@H](C)C2)cc1C1(C)NC(=O)NC1=O
InChIInChI=1S/C17H23N3O6S/c1-10-7-20(8-11(10)9-21)27(24,25)12-4-5-14(26-3)13(6-12)17(2)15(22)18-16(23)19-17/h4-6,10-11,21H,7-9H2,1-3H3,(H2,18,19,22,23)/t10-,11+,17?/m1/s1
InChIKeyVRJNDLUNNRURJM-XIPGDYJZSA-N
MW397.45 g/mol
LogP-0.00
Rot. Bonds5

About 5-[5-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]-5-methylimidazolidine-2,4-dione

5-[5-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]-5-methylimidazolidine-2,4-dione (PubChem CID 129001398) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is 5-[5-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[5-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]-5-methylimidazolidine-2,4-dione
PubChem CID129001398
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name5-[5-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](CO)[C@H](C)C2)cc1C1(C)NC(=O)NC1=O
InChIInChI=1S/C17H23N3O6S/c1-10-7-20(8-11(10)9-21)27(24,25)12-4-5-14(26-3)13(6-12)17(2)15(22)18-16(23)19-17/h4-6,10-11,21H,7-9H2,1-3H3,(H2,18,19,22,23)/t10-,11+,17?/m1/s1
InChIKeyVRJNDLUNNRURJM-XIPGDYJZSA-N
XLogP-0.00
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S)-1-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol
CID 129001945
(5R)-5-[5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]-5-methylimidazolidine-2,4-dione
CID 99799656
4-methoxy-N-methyl-3-(4-methyl-2,5-dioxoimidazolidin-4-yl)-N-piperidin-4-ylbenzenesulfonamide
CID 119966018
4-methoxy-3-(4-methyl-2,5-dioxoimidazolidin-4-yl)-N-piperidin-4-ylbenzenesulfonamide
CID 119960766
4-methoxy-3-(4-methyl-2,5-dioxoimidazolidin-4-yl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974457
[(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-methylpyrrolidin-3-yl]methanol
CID 129003855
5-(5-fluoro-2-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 82129747
5-[2-methoxy-5-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-5-methylimidazolidine-2,4-dione
CID 47075418
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 103576375
[(3R,4S)-1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-thiophen-3-ylpyrrolidin-3-yl]methanol
CID 129430108
1-(4-amino-3-methoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106667237
[1-(4-amino-3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623937

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-[5-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]-5-methylimidazolidine-2,4-dione (CID 129001398) is 5-[5-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[5-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-[5-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]-5-methylimidazolidine-2,4-dione is COc1ccc(S(=O)(=O)N2C[C@@H](CO)[C@H](C)C2)cc1C1(C)NC(=O)NC1=O.
What is the InChIKey of 5-[5-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is VRJNDLUNNRURJM-XIPGDYJZSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-10-7-20(8-11(10)9-21)27(24,25)12-4-5-14(26-3)13(6-12)17(2)15(22)18-16(23)19-17/h4-6,10-11,21H,7-9H2,1-3H3,(H2,18,19,22,23)/t10-,11+,17?/m1/s1.
What are the key properties of 5-[5-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]-5-methylimidazolidine-2,4-dione?
5-[5-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 397.45 g/mol, XLogP of -0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]sulfonyl-2-methoxyphenyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 129001398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).