[4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

C15H11ClF3NO4S — CID 54128440

IUPAC[4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCS(=O)(=O)c1c(Cl)ccc(C(=O)c2cnoc2C2CC2)c1C(F)(F)F
InChIInChI=1S/C15H11ClF3NO4S/c1-25(22,23)14-10(16)5-4-8(11(14)15(17,18)19)12(21)9-6-20-24-13(9)7-2-3-7/h4-7H,2-3H2,1H3
InChIKeyNSPLKNKNBDSFMZ-UHFFFAOYSA-N
MW393.77 g/mol
LogP3.86
Rot. Bonds4

About [4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

[4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 54128440) has the molecular formula C15H11ClF3NO4S and a molecular weight of 393.77 g/mol. Its IUPAC name is [4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID54128440
Molecular FormulaC15H11ClF3NO4S
Molecular Weight393.77 g/mol
Exact Mass393.00
IUPAC Name[4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCS(=O)(=O)c1c(Cl)ccc(C(=O)c2cnoc2C2CC2)c1C(F)(F)F
InChIInChI=1S/C15H11ClF3NO4S/c1-25(22,23)14-10(16)5-4-8(11(14)15(17,18)19)12(21)9-6-20-24-13(9)7-2-3-7/h4-7H,2-3H2,1H3
InChIKeyNSPLKNKNBDSFMZ-UHFFFAOYSA-N
XLogP3.86
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.77
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-cyclopropyl-1,2-oxazol-4-yl)-(2-fluoro-4-methylsulfonylphenyl)methanone
CID 54030727
(5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54196821
[4-chloro-3-methylsulfinyl-2-(2,2,2-trifluoroethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54473088
(4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54042832
(4-bromo-3-methoxy-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54526989
[4-chloro-2-methoxy-3-(methylsulfonylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 18950291
(5-cyclopropyl-1,2-oxazol-4-yl)-[3,4-dichloro-2-(ethylsulfanylmethyl)phenyl]methanone
CID 18950244
N-[5-chloro-2-(5-cyclopropyl-1,2-oxazole-4-carbonyl)phenyl]-N-methylmethanesulfonamide
CID 22620945
[2-chloro-6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-(trifluoromethyl)phenyl]methanesulfinic acid
CID 174312689
(4-chloro-2-methylsulfinyl-3-prop-1-enylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 67779013
[2-chloro-4-(difluoromethoxy)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
CID 54224083
(5-cyclopropyl-1,2-oxazol-4-yl)-(3,4-dichloro-2-nitrophenyl)methanone
CID 54247454

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 54128440) is [4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is CS(=O)(=O)c1c(Cl)ccc(C(=O)c2cnoc2C2CC2)c1C(F)(F)F.
What is the InChIKey of [4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is NSPLKNKNBDSFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO4S/c1-25(22,23)14-10(16)5-4-8(11(14)15(17,18)19)12(21)9-6-20-24-13(9)7-2-3-7/h4-7H,2-3H2,1H3.
What are the key properties of [4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
[4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 393.77 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 54128440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).