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

C24H25BrFN3O5S — CID 66782851

IUPACethyl 2-[4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2N(C)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C24H25BrFN3O5S/c1-3-33-24(30)15-29-22-6-4-5-21(19(22)14-27-29)28(2)35(31,32)18-11-12-23(20(25)13-18)34-17-9-7-16(26)8-10-17/h7-14,21H,3-6,15H2,1-2H3
InChIKeyJKGJYAVRVCBGEA-UHFFFAOYSA-N
MW566.45 g/mol
LogP4.84
Rot. Bonds8

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

ethyl 2-[4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 66782851) has the molecular formula C24H25BrFN3O5S and a molecular weight of 566.45 g/mol. Its IUPAC name is ethyl 2-[4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID66782851
Molecular FormulaC24H25BrFN3O5S
Molecular Weight566.45 g/mol
Exact Mass565.07
IUPAC Nameethyl 2-[4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2N(C)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(Br)c1
InChIInChI=1S/C24H25BrFN3O5S/c1-3-33-24(30)15-29-22-6-4-5-21(19(22)14-27-29)28(2)35(31,32)18-11-12-23(20(25)13-18)34-17-9-7-16(26)8-10-17/h7-14,21H,3-6,15H2,1-2H3
InChIKeyJKGJYAVRVCBGEA-UHFFFAOYSA-N
XLogP4.84
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.45
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[4-[[4-(4-fluorophenoxy)-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 66782367
ethyl 2-[4-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 66782894
ethyl 2-[(4R)-4-[[3-chloro-4-(2-chloro-4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153117
2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 44612688
ethyl 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153107
ethyl 2-[(4R)-4-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153026
ethyl 2-[(4R)-4-[[3-chloro-4-(2,5-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59153106
ethyl 2-[4-[[3-chloro-4-(4-chloro-2-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 66782912
ethyl 2-[(4R)-4-[(3,5-dibromophenyl)sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 44611647
ethyl 2-[4-[benzenesulfonyl(methyl)amino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 59152921
2-[4-[[4-(4-bromophenoxy)-3-chlorophenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
CID 66782871
4-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]-sulfinatoamino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole
CID 66782670

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 66782851) is ethyl 2-[4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCCC2N(C)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(Br)c1.
What is the InChIKey of ethyl 2-[4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is JKGJYAVRVCBGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrFN3O5S/c1-3-33-24(30)15-29-22-6-4-5-21(19(22)14-27-29)28(2)35(31,32)18-11-12-23(20(25)13-18)34-17-9-7-16(26)8-10-17/h7-14,21H,3-6,15H2,1-2H3.
What are the key properties of ethyl 2-[4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[4-[[3-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 566.45 g/mol, XLogP of 4.84, 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-bromo-4-(4-fluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 66782851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).