4-[3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzenesulfonyl chloride

C29H23ClF3N3O5S — CID 58171782

IUPAC4-[3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzenesulfonyl chloride
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1CC(=O)Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C29H23ClF3N3O5S/c1-28(2)26(38)36(22-10-9-20(16-34)25(15-22)29(31,32)33)27(39)35(28)17-21-6-4-3-5-19(21)14-23(37)13-18-7-11-24(12-8-18)42(30,40)41/h3-12,15H,13-14,17H2,1-2H3
InChIKeyWHWZARRFJPHKSI-UHFFFAOYSA-N
MW618.03 g/mol
LogP5.61
Rot. Bonds8

About 4-[3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzenesulfonyl chloride

4-[3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzenesulfonyl chloride (PubChem CID 58171782) has the molecular formula C29H23ClF3N3O5S and a molecular weight of 618.03 g/mol. Its IUPAC name is 4-[3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzenesulfonyl chloride
PubChem CID58171782
Molecular FormulaC29H23ClF3N3O5S
Molecular Weight618.03 g/mol
Exact Mass617.10
IUPAC Name4-[3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzenesulfonyl chloride
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1CC(=O)Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C29H23ClF3N3O5S/c1-28(2)26(38)36(22-10-9-20(16-34)25(15-22)29(31,32)33)27(39)35(28)17-21-6-4-3-5-19(21)14-23(37)13-18-7-11-24(12-8-18)42(30,40)41/h3-12,15H,13-14,17H2,1-2H3
InChIKeyWHWZARRFJPHKSI-UHFFFAOYSA-N
XLogP5.61
TPSA115.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.03
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzenesulfonyl chloride?
The IUPAC name of 4-[3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzenesulfonyl chloride (CID 58171782) is 4-[3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-[3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzenesulfonyl chloride?
The canonical SMILES for 4-[3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzenesulfonyl chloride is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1CC(=O)Cc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-[3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzenesulfonyl chloride?
The InChIKey is WHWZARRFJPHKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N3O5S/c1-28(2)26(38)36(22-10-9-20(16-34)25(15-22)29(31,32)33)27(39)35(28)17-21-6-4-3-5-19(21)14-23(37)13-18-7-11-24(12-8-18)42(30,40)41/h3-12,15H,13-14,17H2,1-2H3.
What are the key properties of 4-[3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzenesulfonyl chloride?
4-[3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzenesulfonyl chloride has a molecular weight of 618.03 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]-2-oxopropyl]benzenesulfonyl chloride is sourced from PubChem (CID 58171782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).