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

C25H28FN3O5S — CID 59152964

IUPACethyl 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(C)c1
InChIInChI=1S/C25H28FN3O5S/c1-4-33-25(30)16-29-23-7-5-6-22(21(23)15-27-29)28(3)35(31,32)20-12-13-24(17(2)14-20)34-19-10-8-18(26)9-11-19/h8-15,22H,4-7,16H2,1-3H3/t22-/m1/s1
InChIKeyQYQOYPGZKLSKIR-JOCHJYFZSA-N
MW501.58 g/mol
LogP4.38
Rot. Bonds8

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

ethyl 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 59152964) has the molecular formula C25H28FN3O5S and a molecular weight of 501.58 g/mol. Its IUPAC name is ethyl 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID59152964
Molecular FormulaC25H28FN3O5S
Molecular Weight501.58 g/mol
Exact Mass501.17
IUPAC Nameethyl 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(C)c1
InChIInChI=1S/C25H28FN3O5S/c1-4-33-25(30)16-29-23-7-5-6-22(21(23)15-27-29)28(3)35(31,32)20-12-13-24(17(2)14-20)34-19-10-8-18(26)9-11-19/h8-15,22H,4-7,16H2,1-3H3/t22-/m1/s1
InChIKeyQYQOYPGZKLSKIR-JOCHJYFZSA-N
XLogP4.38
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.38
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-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 59152964) is ethyl 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCC[C@H]2N(C)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(C)c1.
What is the InChIKey of ethyl 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is QYQOYPGZKLSKIR-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28FN3O5S/c1-4-33-25(30)16-29-23-7-5-6-22(21(23)15-27-29)28(3)35(31,32)20-12-13-24(17(2)14-20)34-19-10-8-18(26)9-11-19/h8-15,22H,4-7,16H2,1-3H3/t22-/m1/s1.
What are the key properties of ethyl 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[(4R)-4-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 501.58 g/mol, XLogP of 4.38, 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-[[4-(4-fluorophenoxy)-3-methylphenyl]sulfonyl-methylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 59152964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).