ethyl 2-[4-[[4-(3-chlorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

C23H24ClN3O5S — CID 59153016

IUPACethyl 2-[4-[[4-(3-chlorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2NS(=O)(=O)c1ccc(Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C23H24ClN3O5S/c1-2-31-23(28)15-27-22-8-4-7-21(20(22)14-25-27)26-33(29,30)19-11-9-17(10-12-19)32-18-6-3-5-16(24)13-18/h3,5-6,9-14,21,26H,2,4,7-8,15H2,1H3
InChIKeyDFSMLRXAYBTPJP-UHFFFAOYSA-N
MW489.98 g/mol
LogP4.25
Rot. Bonds8

About ethyl 2-[4-[[4-(3-chlorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate

ethyl 2-[4-[[4-(3-chlorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (PubChem CID 59153016) has the molecular formula C23H24ClN3O5S and a molecular weight of 489.98 g/mol. Its IUPAC name is ethyl 2-[4-[[4-(3-chlorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-(3-chlorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
PubChem CID59153016
Molecular FormulaC23H24ClN3O5S
Molecular Weight489.98 g/mol
Exact Mass489.11
IUPAC Nameethyl 2-[4-[[4-(3-chlorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate
SMILESCCOC(=O)Cn1ncc2c1CCCC2NS(=O)(=O)c1ccc(Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C23H24ClN3O5S/c1-2-31-23(28)15-27-22-8-4-7-21(20(22)14-25-27)26-33(29,30)19-11-9-17(10-12-19)32-18-6-3-5-16(24)13-18/h3,5-6,9-14,21,26H,2,4,7-8,15H2,1H3
InChIKeyDFSMLRXAYBTPJP-UHFFFAOYSA-N
XLogP4.25
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-(3-chlorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[4-(3-chlorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate (CID 59153016) is ethyl 2-[4-[[4-(3-chlorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[4-(3-chlorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[4-(3-chlorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is CCOC(=O)Cn1ncc2c1CCCC2NS(=O)(=O)c1ccc(Oc2cccc(Cl)c2)cc1.
What is the InChIKey of ethyl 2-[4-[[4-(3-chlorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
The InChIKey is DFSMLRXAYBTPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O5S/c1-2-31-23(28)15-27-22-8-4-7-21(20(22)14-25-27)26-33(29,30)19-11-9-17(10-12-19)32-18-6-3-5-16(24)13-18/h3,5-6,9-14,21,26H,2,4,7-8,15H2,1H3.
What are the key properties of ethyl 2-[4-[[4-(3-chlorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate?
ethyl 2-[4-[[4-(3-chlorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate has a molecular weight of 489.98 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-(3-chlorophenoxy)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetate is sourced from PubChem (CID 59153016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).