2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[5-chloro-1-[2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]ethanone

C16H13Cl2F3N2O4S — CID 147901745

IUPAC2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[5-chloro-1-[2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]ethanone
SMILESCOc1ccc(Cl)c(S(=O)(=O)CC(=O)c2ncn(C3CC3C(F)(F)F)c2Cl)c1
InChIInChI=1S/C16H13Cl2F3N2O4S/c1-27-8-2-3-10(17)13(4-8)28(25,26)6-12(24)14-15(18)23(7-22-14)11-5-9(11)16(19,20)21/h2-4,7,9,11H,5-6H2,1H3
InChIKeyIEKBUKCGBFAMLZ-UHFFFAOYSA-N
MW457.26 g/mol
LogP3.98
Rot. Bonds6

About 2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[5-chloro-1-[2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]ethanone

2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[5-chloro-1-[2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]ethanone (PubChem CID 147901745) has the molecular formula C16H13Cl2F3N2O4S and a molecular weight of 457.26 g/mol. Its IUPAC name is 2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[5-chloro-1-[2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[5-chloro-1-[2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]ethanone
PubChem CID147901745
Molecular FormulaC16H13Cl2F3N2O4S
Molecular Weight457.26 g/mol
Exact Mass455.99
IUPAC Name2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[5-chloro-1-[2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]ethanone
SMILESCOc1ccc(Cl)c(S(=O)(=O)CC(=O)c2ncn(C3CC3C(F)(F)F)c2Cl)c1
InChIInChI=1S/C16H13Cl2F3N2O4S/c1-27-8-2-3-10(17)13(4-8)28(25,26)6-12(24)14-15(18)23(7-22-14)11-5-9(11)16(19,20)21/h2-4,7,9,11H,5-6H2,1H3
InChIKeyIEKBUKCGBFAMLZ-UHFFFAOYSA-N
XLogP3.98
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.26
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[5-chloro-1-[2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]ethanone?
The IUPAC name of 2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[5-chloro-1-[2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]ethanone (CID 147901745) is 2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[5-chloro-1-[2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[5-chloro-1-[2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]ethanone?
The canonical SMILES for 2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[5-chloro-1-[2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]ethanone is COc1ccc(Cl)c(S(=O)(=O)CC(=O)c2ncn(C3CC3C(F)(F)F)c2Cl)c1.
What is the InChIKey of 2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[5-chloro-1-[2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]ethanone?
The InChIKey is IEKBUKCGBFAMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N2O4S/c1-27-8-2-3-10(17)13(4-8)28(25,26)6-12(24)14-15(18)23(7-22-14)11-5-9(11)16(19,20)21/h2-4,7,9,11H,5-6H2,1H3.
What are the key properties of 2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[5-chloro-1-[2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]ethanone?
2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[5-chloro-1-[2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]ethanone has a molecular weight of 457.26 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methoxyphenyl)sulfonyl-1-[5-chloro-1-[2-(trifluoromethyl)cyclopropyl]imidazol-4-yl]ethanone is sourced from PubChem (CID 147901745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).