ethyl 3-(N-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methoxyanilino)propanoate

C19H19ClF3NO5S — CID 5013124

IUPACethyl 3-(N-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methoxyanilino)propanoate
SMILESCCOC(=O)CCN(c1ccc(OC)cc1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H19ClF3NO5S/c1-3-29-18(25)10-11-24(14-5-7-15(28-2)8-6-14)30(26,27)17-12-13(19(21,22)23)4-9-16(17)20/h4-9,12H,3,10-11H2,1-2H3
InChIKeyFQHPBPVFIKYBBI-UHFFFAOYSA-N
MW465.88 g/mol
LogP4.52
Rot. Bonds8

About ethyl 3-(N-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methoxyanilino)propanoate

ethyl 3-(N-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methoxyanilino)propanoate (PubChem CID 5013124) has the molecular formula C19H19ClF3NO5S and a molecular weight of 465.88 g/mol. Its IUPAC name is ethyl 3-(N-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methoxyanilino)propanoate.

Molecular Properties

Compound Nameethyl 3-(N-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methoxyanilino)propanoate
PubChem CID5013124
Molecular FormulaC19H19ClF3NO5S
Molecular Weight465.88 g/mol
Exact Mass465.06
IUPAC Nameethyl 3-(N-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methoxyanilino)propanoate
SMILESCCOC(=O)CCN(c1ccc(OC)cc1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H19ClF3NO5S/c1-3-29-18(25)10-11-24(14-5-7-15(28-2)8-6-14)30(26,27)17-12-13(19(21,22)23)4-9-16(17)20/h4-9,12H,3,10-11H2,1-2H3
InChIKeyFQHPBPVFIKYBBI-UHFFFAOYSA-N
XLogP4.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.88
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-ethylamino]acetate
CID 78902028
ethyl 2-[N-(2,5-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 50893125
4-(N-(2,5-dichlorophenyl)sulfonyl-4-methoxyanilino)butanoic acid
CID 50891450
ethyl 2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 3861490
ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 50893211
2-chloro-N-[2-(diethylamino)ethyl]-N-ethyl-5-(trifluoromethyl)benzenesulfonamide
CID 3528675
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
ethyl 2-(4-methoxy-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100531336
ethyl 2-(4-chloro-N-(2,5-dichlorophenyl)sulfonyl-3-methylanilino)acetate
CID 50895540
N-(3-aminopropyl)-2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide
CID 115319032
2-chloro-N-(2-hydroxyethyl)-N-pentyl-5-(trifluoromethyl)benzenesulfonamide
CID 74229500
ethyl 2-(3-chloro-N-(2,5-dichlorophenyl)sulfonyl-4-methylanilino)acetate
CID 100508031

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methoxyanilino)propanoate?
The IUPAC name of ethyl 3-(N-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methoxyanilino)propanoate (CID 5013124) is ethyl 3-(N-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methoxyanilino)propanoate.
What is the SMILES notation for ethyl 3-(N-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methoxyanilino)propanoate?
The canonical SMILES for ethyl 3-(N-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methoxyanilino)propanoate is CCOC(=O)CCN(c1ccc(OC)cc1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of ethyl 3-(N-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methoxyanilino)propanoate?
The InChIKey is FQHPBPVFIKYBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO5S/c1-3-29-18(25)10-11-24(14-5-7-15(28-2)8-6-14)30(26,27)17-12-13(19(21,22)23)4-9-16(17)20/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of ethyl 3-(N-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methoxyanilino)propanoate?
ethyl 3-(N-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methoxyanilino)propanoate has a molecular weight of 465.88 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methoxyanilino)propanoate is sourced from PubChem (CID 5013124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).