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

C24H24ClF2N3O5S — CID 59153106

IUPACethyl 2-[(4R)-4-[[3-chloro-4-(2,5-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1ccc(Oc2cc(F)ccc2F)c(Cl)c1
InChIInChI=1S/C24H24ClF2N3O5S/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(25)12-16)35-23-11-15(26)7-9-19(23)27/h7-13,20H,3-6,14H2,1-2H3/t20-/m1/s1
InChIKeyVEZNOOTWPAILJT-HXUWFJFHSA-N
MW539.99 g/mol
LogP4.87
Rot. Bonds8

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

ethyl 2-[(4R)-4-[[3-chloro-4-(2,5-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 59153106) has the molecular formula C24H24ClF2N3O5S and a molecular weight of 539.99 g/mol. Its IUPAC name is ethyl 2-[(4R)-4-[[3-chloro-4-(2,5-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R)-4-[[3-chloro-4-(2,5-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID59153106
Molecular FormulaC24H24ClF2N3O5S
Molecular Weight539.99 g/mol
Exact Mass539.11
IUPAC Nameethyl 2-[(4R)-4-[[3-chloro-4-(2,5-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1ccc(Oc2cc(F)ccc2F)c(Cl)c1
InChIInChI=1S/C24H24ClF2N3O5S/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(25)12-16)35-23-11-15(26)7-9-19(23)27/h7-13,20H,3-6,14H2,1-2H3/t20-/m1/s1
InChIKeyVEZNOOTWPAILJT-HXUWFJFHSA-N
XLogP4.87
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.99
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R)-4-[[3-chloro-4-(2,5-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[(4R)-4-[[3-chloro-4-(2,5-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 59153106) is ethyl 2-[(4R)-4-[[3-chloro-4-(2,5-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R)-4-[[3-chloro-4-(2,5-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4R)-4-[[3-chloro-4-(2,5-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1ccc(Oc2cc(F)ccc2F)c(Cl)c1.
What is the InChIKey of ethyl 2-[(4R)-4-[[3-chloro-4-(2,5-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is VEZNOOTWPAILJT-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24ClF2N3O5S/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(25)12-16)35-23-11-15(26)7-9-19(23)27/h7-13,20H,3-6,14H2,1-2H3/t20-/m1/s1.
What are the key properties of ethyl 2-[(4R)-4-[[3-chloro-4-(2,5-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[(4R)-4-[[3-chloro-4-(2,5-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 539.99 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R)-4-[[3-chloro-4-(2,5-difluorophenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 59153106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).