(5S)-5-cyclopropyl-3-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione

C20H28N4O6S — CID 31325374

IUPAC(5S)-5-cyclopropyl-3-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(CN3C(=O)N[C@@](C)(C4CC4)C3=O)CC2)c1
InChIInChI=1S/C20H28N4O6S/c1-20(14-4-5-14)18(25)24(19(26)21-20)13-22-8-10-23(11-9-22)31(27,28)17-12-15(29-2)6-7-16(17)30-3/h6-7,12,14H,4-5,8-11,13H2,1-3H3,(H,21,26)/t20-/m0/s1
InChIKeyXQGUWZHGMDBBTN-FQEVSTJZSA-N
MW452.53 g/mol
LogP0.69
Rot. Bonds7

About (5S)-5-cyclopropyl-3-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione

(5S)-5-cyclopropyl-3-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione (PubChem CID 31325374) has the molecular formula C20H28N4O6S and a molecular weight of 452.53 g/mol. Its IUPAC name is (5S)-5-cyclopropyl-3-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-cyclopropyl-3-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione
PubChem CID31325374
Molecular FormulaC20H28N4O6S
Molecular Weight452.53 g/mol
Exact Mass452.17
IUPAC Name(5S)-5-cyclopropyl-3-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc(OC)c(S(=O)(=O)N2CCN(CN3C(=O)N[C@@](C)(C4CC4)C3=O)CC2)c1
InChIInChI=1S/C20H28N4O6S/c1-20(14-4-5-14)18(25)24(19(26)21-20)13-22-8-10-23(11-9-22)31(27,28)17-12-15(29-2)6-7-16(17)30-3/h6-7,12,14H,4-5,8-11,13H2,1-3H3,(H,21,26)/t20-/m0/s1
InChIKeyXQGUWZHGMDBBTN-FQEVSTJZSA-N
XLogP0.69
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 50.69
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

(5R)-3-[[4-(2-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
CID 31325239
(5R)-5-cyclopropyl-3-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 31325392
(5R)-5-cyclopropyl-5-methyl-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]imidazolidine-2,4-dione
CID 34647547
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine
CID 35881835
1-(1-adamantyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
CID 3239959
1-(2,5-dimethoxyphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine
CID 8804090
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8803994
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
1-cyclopropyl-4-(2,4-dimethoxyphenyl)sulfonylpiperazine
CID 110708580
1-(2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871378
4-(2,5-dimethoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721462
1-(2,5-dimethoxyphenyl)sulfonyl-4-pyrrolidin-2-ylpiperidine
CID 120714214

Frequently Asked Questions

What is the IUPAC name of (5S)-5-cyclopropyl-3-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-cyclopropyl-3-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione (CID 31325374) is (5S)-5-cyclopropyl-3-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-cyclopropyl-3-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-cyclopropyl-3-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione is COc1ccc(OC)c(S(=O)(=O)N2CCN(CN3C(=O)N[C@@](C)(C4CC4)C3=O)CC2)c1.
What is the InChIKey of (5S)-5-cyclopropyl-3-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is XQGUWZHGMDBBTN-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28N4O6S/c1-20(14-4-5-14)18(25)24(19(26)21-20)13-22-8-10-23(11-9-22)31(27,28)17-12-15(29-2)6-7-16(17)30-3/h6-7,12,14H,4-5,8-11,13H2,1-3H3,(H,21,26)/t20-/m0/s1.
What are the key properties of (5S)-5-cyclopropyl-3-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione?
(5S)-5-cyclopropyl-3-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 452.53 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-cyclopropyl-3-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 31325374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).