4-[3-(2-chlorophenyl)-N-sulfinatoanilino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole

C23H23ClN3O4S- — CID 90973946

IUPAC4-[3-(2-chlorophenyl)-N-sulfinatoanilino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole
SMILESCCOC(=O)Cn1ncc2c1CCCC2N(c1cccc(-c2ccccc2Cl)c1)S(=O)[O-]
InChIInChI=1S/C23H24ClN3O4S/c1-2-31-23(28)15-26-21-11-6-12-22(19(21)14-25-26)27(32(29)30)17-8-5-7-16(13-17)18-9-3-4-10-20(18)24/h3-5,7-10,13-14,22H,2,6,11-12,15H2,1H3,(H,29,30)/p-1
InChIKeyNQDJEHVUBCZPHL-UHFFFAOYSA-M
MW472.97 g/mol
LogP4.44
Rot. Bonds7

About 4-[3-(2-chlorophenyl)-N-sulfinatoanilino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole

4-[3-(2-chlorophenyl)-N-sulfinatoanilino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole (PubChem CID 90973946) has the molecular formula C23H23ClN3O4S- and a molecular weight of 472.97 g/mol. Its IUPAC name is 4-[3-(2-chlorophenyl)-N-sulfinatoanilino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name4-[3-(2-chlorophenyl)-N-sulfinatoanilino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole
PubChem CID90973946
Molecular FormulaC23H23ClN3O4S-
Molecular Weight472.97 g/mol
Exact Mass472.11
IUPAC Name4-[3-(2-chlorophenyl)-N-sulfinatoanilino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole
SMILESCCOC(=O)Cn1ncc2c1CCCC2N(c1cccc(-c2ccccc2Cl)c1)S(=O)[O-]
InChIInChI=1S/C23H24ClN3O4S/c1-2-31-23(28)15-26-21-11-6-12-22(19(21)14-25-26)27(32(29)30)17-8-5-7-16(13-17)18-9-3-4-10-20(18)24/h3-5,7-10,13-14,22H,2,6,11-12,15H2,1H3,(H,29,30)/p-1
InChIKeyNQDJEHVUBCZPHL-UHFFFAOYSA-M
XLogP4.44
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chlorophenyl)-N-sulfinatoanilino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole?
The IUPAC name of 4-[3-(2-chlorophenyl)-N-sulfinatoanilino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole (CID 90973946) is 4-[3-(2-chlorophenyl)-N-sulfinatoanilino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 4-[3-(2-chlorophenyl)-N-sulfinatoanilino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 4-[3-(2-chlorophenyl)-N-sulfinatoanilino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole is CCOC(=O)Cn1ncc2c1CCCC2N(c1cccc(-c2ccccc2Cl)c1)S(=O)[O-].
What is the InChIKey of 4-[3-(2-chlorophenyl)-N-sulfinatoanilino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole?
The InChIKey is NQDJEHVUBCZPHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24ClN3O4S/c1-2-31-23(28)15-26-21-11-6-12-22(19(21)14-25-26)27(32(29)30)17-8-5-7-16(13-17)18-9-3-4-10-20(18)24/h3-5,7-10,13-14,22H,2,6,11-12,15H2,1H3,(H,29,30)/p-1.
What are the key properties of 4-[3-(2-chlorophenyl)-N-sulfinatoanilino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole?
4-[3-(2-chlorophenyl)-N-sulfinatoanilino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole has a molecular weight of 472.97 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chlorophenyl)-N-sulfinatoanilino]-1-(2-ethoxy-2-oxoethyl)-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 90973946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).