2-(4-butoxyphenyl)sulfonyl-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone

C18H20ClF3N2O4S — CID 159245475

IUPAC2-(4-butoxyphenyl)sulfonyl-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone
SMILESCCCCOc1ccc(S(=O)(=O)CC(=O)c2ncn(CCC(F)(F)F)c2Cl)cc1
InChIInChI=1S/C18H20ClF3N2O4S/c1-2-3-10-28-13-4-6-14(7-5-13)29(26,27)11-15(25)16-17(19)24(12-23-16)9-8-18(20,21)22/h4-7,12H,2-3,8-11H2,1H3
InChIKeyKUPXSALHKHKDTL-UHFFFAOYSA-N
MW452.88 g/mol
LogP4.32
Rot. Bonds10

About 2-(4-butoxyphenyl)sulfonyl-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone

2-(4-butoxyphenyl)sulfonyl-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone (PubChem CID 159245475) has the molecular formula C18H20ClF3N2O4S and a molecular weight of 452.88 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)sulfonyl-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-butoxyphenyl)sulfonyl-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone
PubChem CID159245475
Molecular FormulaC18H20ClF3N2O4S
Molecular Weight452.88 g/mol
Exact Mass452.08
IUPAC Name2-(4-butoxyphenyl)sulfonyl-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone
SMILESCCCCOc1ccc(S(=O)(=O)CC(=O)c2ncn(CCC(F)(F)F)c2Cl)cc1
InChIInChI=1S/C18H20ClF3N2O4S/c1-2-3-10-28-13-4-6-14(7-5-13)29(26,27)11-15(25)16-17(19)24(12-23-16)9-8-18(20,21)22/h4-7,12H,2-3,8-11H2,1H3
InChIKeyKUPXSALHKHKDTL-UHFFFAOYSA-N
XLogP4.32
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.88
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)sulfonyl-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone?
The IUPAC name of 2-(4-butoxyphenyl)sulfonyl-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone (CID 159245475) is 2-(4-butoxyphenyl)sulfonyl-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone.
What is the SMILES notation for 2-(4-butoxyphenyl)sulfonyl-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone?
The canonical SMILES for 2-(4-butoxyphenyl)sulfonyl-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone is CCCCOc1ccc(S(=O)(=O)CC(=O)c2ncn(CCC(F)(F)F)c2Cl)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)sulfonyl-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone?
The InChIKey is KUPXSALHKHKDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N2O4S/c1-2-3-10-28-13-4-6-14(7-5-13)29(26,27)11-15(25)16-17(19)24(12-23-16)9-8-18(20,21)22/h4-7,12H,2-3,8-11H2,1H3.
What are the key properties of 2-(4-butoxyphenyl)sulfonyl-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone?
2-(4-butoxyphenyl)sulfonyl-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone has a molecular weight of 452.88 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)sulfonyl-1-[5-chloro-1-(3,3,3-trifluoropropyl)imidazol-4-yl]ethanone is sourced from PubChem (CID 159245475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).