1-[1-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]piperidin-4-yl]ethanesulfonic acid

C25H29ClN4O4S2 — CID 176907307

IUPAC1-[1-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]piperidin-4-yl]ethanesulfonic acid
SMILESCC(C1CCN(c2ccc(N3C(S)N(c4ccc(C#N)c(Cl)c4)C(=O)C3(C)C)cc2)CC1)S(=O)(=O)O
InChIInChI=1S/C25H29ClN4O4S2/c1-16(36(32,33)34)17-10-12-28(13-11-17)19-6-8-20(9-7-19)30-24(35)29(23(31)25(30,2)3)21-5-4-18(15-27)22(26)14-21/h4-9,14,16-17,24,35H,10-13H2,1-3H3,(H,32,33,34)
InChIKeyNEIBUVYYNFXADR-UHFFFAOYSA-N
MW549.12 g/mol
LogP4.55
Rot. Bonds5

About 1-[1-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]piperidin-4-yl]ethanesulfonic acid

1-[1-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]piperidin-4-yl]ethanesulfonic acid (PubChem CID 176907307) has the molecular formula C25H29ClN4O4S2 and a molecular weight of 549.12 g/mol. Its IUPAC name is 1-[1-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]piperidin-4-yl]ethanesulfonic acid.

Molecular Properties

Compound Name1-[1-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]piperidin-4-yl]ethanesulfonic acid
PubChem CID176907307
Molecular FormulaC25H29ClN4O4S2
Molecular Weight549.12 g/mol
Exact Mass548.13
IUPAC Name1-[1-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]piperidin-4-yl]ethanesulfonic acid
SMILESCC(C1CCN(c2ccc(N3C(S)N(c4ccc(C#N)c(Cl)c4)C(=O)C3(C)C)cc2)CC1)S(=O)(=O)O
InChIInChI=1S/C25H29ClN4O4S2/c1-16(36(32,33)34)17-10-12-28(13-11-17)19-6-8-20(9-7-19)30-24(35)29(23(31)25(30,2)3)21-5-4-18(15-27)22(26)14-21/h4-9,14,16-17,24,35H,10-13H2,1-3H3,(H,32,33,34)
InChIKeyNEIBUVYYNFXADR-UHFFFAOYSA-N
XLogP4.55
TPSA104.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.12
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[3-[4-(4-formylpiperidin-1-yl)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylimidazolidin-1-yl]benzonitrile
CID 176907310
2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
CID 112698427
2-chloro-4-(5-ethyl-3,3-dimethyl-2,4-dioxopyrrolidin-1-yl)benzonitrile
CID 59557016
2-chloro-4-[(7S)-7-methyl-4-[4-(2-methylpropanoyl)phenyl]-1,4-diazepan-1-yl]benzonitrile
CID 169022619
2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62945565
4-[3-(3,4-dicyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
CID 141232792
2-[(2R,6S)-4-[2-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-propan-2-ylphenoxy]ethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-cyano-5-[(2,6-dioxopiperidin-3-yl)amino]phenyl]acetamide
CID 176903228
2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetic acid
CID 162351067
4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]butanoic acid
CID 141499093
2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid
CID 62945990
2-chloro-4-[(6S)-6-methyl-4,7-dioxo-5-azaspiro[2.4]heptan-5-yl]benzonitrile
CID 59556910
2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]benzoic acid
CID 141297952

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]piperidin-4-yl]ethanesulfonic acid?
The IUPAC name of 1-[1-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]piperidin-4-yl]ethanesulfonic acid (CID 176907307) is 1-[1-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]piperidin-4-yl]ethanesulfonic acid.
What is the SMILES notation for 1-[1-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]piperidin-4-yl]ethanesulfonic acid?
The canonical SMILES for 1-[1-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]piperidin-4-yl]ethanesulfonic acid is CC(C1CCN(c2ccc(N3C(S)N(c4ccc(C#N)c(Cl)c4)C(=O)C3(C)C)cc2)CC1)S(=O)(=O)O.
What is the InChIKey of 1-[1-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]piperidin-4-yl]ethanesulfonic acid?
The InChIKey is NEIBUVYYNFXADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O4S2/c1-16(36(32,33)34)17-10-12-28(13-11-17)19-6-8-20(9-7-19)30-24(35)29(23(31)25(30,2)3)21-5-4-18(15-27)22(26)14-21/h4-9,14,16-17,24,35H,10-13H2,1-3H3,(H,32,33,34).
What are the key properties of 1-[1-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]piperidin-4-yl]ethanesulfonic acid?
1-[1-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]piperidin-4-yl]ethanesulfonic acid has a molecular weight of 549.12 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]phenyl]piperidin-4-yl]ethanesulfonic acid is sourced from PubChem (CID 176907307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).