ethyl 2-[4-[[3-chloro-4-(4-chloro-2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

C24H24Cl2FN3O5S — CID 66782912

IUPACethyl 2-[4-[[3-chloro-4-(4-chloro-2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2N(C)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2F)c(Cl)c1
InChIInChI=1S/C24H24Cl2FN3O5S/c1-3-34-24(31)14-30-21-6-4-5-20(17(21)13-28-30)29(2)36(32,33)16-8-10-22(18(26)12-16)35-23-9-7-15(25)11-19(23)27/h7-13,20H,3-6,14H2,1-2H3
InChIKeyBBJJGEYBUIHFAH-UHFFFAOYSA-N
MW556.44 g/mol
LogP5.38
Rot. Bonds8

About ethyl 2-[4-[[3-chloro-4-(4-chloro-2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

ethyl 2-[4-[[3-chloro-4-(4-chloro-2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 66782912) has the molecular formula C24H24Cl2FN3O5S and a molecular weight of 556.44 g/mol. Its IUPAC name is ethyl 2-[4-[[3-chloro-4-(4-chloro-2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-chloro-4-(4-chloro-2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID66782912
Molecular FormulaC24H24Cl2FN3O5S
Molecular Weight556.44 g/mol
Exact Mass555.08
IUPAC Nameethyl 2-[4-[[3-chloro-4-(4-chloro-2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2N(C)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2F)c(Cl)c1
InChIInChI=1S/C24H24Cl2FN3O5S/c1-3-34-24(31)14-30-21-6-4-5-20(17(21)13-28-30)29(2)36(32,33)16-8-10-22(18(26)12-16)35-23-9-7-15(25)11-19(23)27/h7-13,20H,3-6,14H2,1-2H3
InChIKeyBBJJGEYBUIHFAH-UHFFFAOYSA-N
XLogP5.38
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.44
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-chloro-4-(4-chloro-2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[3-chloro-4-(4-chloro-2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 66782912) is ethyl 2-[4-[[3-chloro-4-(4-chloro-2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[3-chloro-4-(4-chloro-2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[3-chloro-4-(4-chloro-2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCCC2N(C)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2F)c(Cl)c1.
What is the InChIKey of ethyl 2-[4-[[3-chloro-4-(4-chloro-2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is BBJJGEYBUIHFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FN3O5S/c1-3-34-24(31)14-30-21-6-4-5-20(17(21)13-28-30)29(2)36(32,33)16-8-10-22(18(26)12-16)35-23-9-7-15(25)11-19(23)27/h7-13,20H,3-6,14H2,1-2H3.
What are the key properties of ethyl 2-[4-[[3-chloro-4-(4-chloro-2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[4-[[3-chloro-4-(4-chloro-2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 556.44 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-chloro-4-(4-chloro-2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 66782912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).