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

C25H27ClFN3O5S — CID 59153107

IUPACethyl 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1ccc(Oc2ccc(F)cc2C)c(Cl)c1
InChIInChI=1S/C25H27ClFN3O5S/c1-4-34-25(31)15-30-22-7-5-6-21(19(22)14-28-30)29(3)36(32,33)18-9-11-24(20(26)13-18)35-23-10-8-17(27)12-16(23)2/h8-14,21H,4-7,15H2,1-3H3/t21-/m1/s1
InChIKeyHFZRMYMWGFDFCF-OAQYLSRUSA-N
MW536.03 g/mol
LogP5.04
Rot. Bonds8

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

ethyl 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 59153107) has the molecular formula C25H27ClFN3O5S and a molecular weight of 536.03 g/mol. Its IUPAC name is ethyl 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID59153107
Molecular FormulaC25H27ClFN3O5S
Molecular Weight536.03 g/mol
Exact Mass535.13
IUPAC Nameethyl 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1ccc(Oc2ccc(F)cc2C)c(Cl)c1
InChIInChI=1S/C25H27ClFN3O5S/c1-4-34-25(31)15-30-22-7-5-6-21(19(22)14-28-30)29(3)36(32,33)18-9-11-24(20(26)13-18)35-23-10-8-17(27)12-16(23)2/h8-14,21H,4-7,15H2,1-3H3/t21-/m1/s1
InChIKeyHFZRMYMWGFDFCF-OAQYLSRUSA-N
XLogP5.04
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 55.04
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-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 59153107) is ethyl 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1ccc(Oc2ccc(F)cc2C)c(Cl)c1.
What is the InChIKey of ethyl 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is HFZRMYMWGFDFCF-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27ClFN3O5S/c1-4-34-25(31)15-30-22-7-5-6-21(19(22)14-28-30)29(3)36(32,33)18-9-11-24(20(26)13-18)35-23-10-8-17(27)12-16(23)2/h8-14,21H,4-7,15H2,1-3H3/t21-/m1/s1.
What are the key properties of ethyl 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[(4R)-4-[[3-chloro-4-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 536.03 g/mol, XLogP of 5.04, 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-(4-fluoro-2-methylphenoxy)phenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 59153107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).