[1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 2,5-dichlorobenzenesulfonate

C21H12Cl4N2O5S — CID 110169701

IUPAC[1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 2,5-dichlorobenzenesulfonate
SMILESCOc1ccc2c(c1)c(OS(=O)(=O)c1cc(Cl)ccc1Cl)nn2C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C21H12Cl4N2O5S/c1-31-12-6-8-17-13(10-12)20(32-33(29,30)18-9-11(22)5-7-14(18)23)26-27(17)21(28)19-15(24)3-2-4-16(19)25/h2-10H,1H3
InChIKeyBCOCVSCQCMQKSH-UHFFFAOYSA-N
MW546.22 g/mol
LogP6.11
Rot. Bonds5

About [1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 2,5-dichlorobenzenesulfonate

[1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 2,5-dichlorobenzenesulfonate (PubChem CID 110169701) has the molecular formula C21H12Cl4N2O5S and a molecular weight of 546.22 g/mol. Its IUPAC name is [1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 2,5-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 2,5-dichlorobenzenesulfonate
PubChem CID110169701
Molecular FormulaC21H12Cl4N2O5S
Molecular Weight546.22 g/mol
Exact Mass543.92
IUPAC Name[1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 2,5-dichlorobenzenesulfonate
SMILESCOc1ccc2c(c1)c(OS(=O)(=O)c1cc(Cl)ccc1Cl)nn2C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C21H12Cl4N2O5S/c1-31-12-6-8-17-13(10-12)20(32-33(29,30)18-9-11(22)5-7-14(18)23)26-27(17)21(28)19-15(24)3-2-4-16(19)25/h2-10H,1H3
InChIKeyBCOCVSCQCMQKSH-UHFFFAOYSA-N
XLogP6.11
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.22
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 4-acetamidobenzenesulfonate
CID 110169691
(3-amino-6-methoxyindazol-2-yl)-(2,6-dichlorophenyl)methanone
CID 110169763
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 26870111
[1-(4-chlorobenzoyl)-5-methoxyindazol-3-yl]methanesulfinic acid
CID 123883844
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(2-chloro-6-fluorophenyl)methanone
CID 11134025
1-(3-amino-5-methoxyindazol-1-yl)-2-(3-chlorophenyl)ethanone
CID 156906964
3-(2,6-dichlorobenzoyl)-6-methoxy-1H-benzimidazol-2-one
CID 141405992
2,5-dichloro-N-ethyl-N-(3-methoxyphenyl)benzenesulfonamide
CID 100506731
(2,6-dichlorophenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 43561133
1-(4-chlorophenyl)-2-(5-methoxy-1-thiophen-2-ylsulfonylindazol-3-yl)oxyethanone
CID 110169736
(3-methoxyphenyl)methyl 1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 25310532
4-chloro-2-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34093530

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 2,5-dichlorobenzenesulfonate?
The IUPAC name of [1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 2,5-dichlorobenzenesulfonate (CID 110169701) is [1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 2,5-dichlorobenzenesulfonate.
What is the SMILES notation for [1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 2,5-dichlorobenzenesulfonate?
The canonical SMILES for [1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 2,5-dichlorobenzenesulfonate is COc1ccc2c(c1)c(OS(=O)(=O)c1cc(Cl)ccc1Cl)nn2C(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of [1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 2,5-dichlorobenzenesulfonate?
The InChIKey is BCOCVSCQCMQKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl4N2O5S/c1-31-12-6-8-17-13(10-12)20(32-33(29,30)18-9-11(22)5-7-14(18)23)26-27(17)21(28)19-15(24)3-2-4-16(19)25/h2-10H,1H3.
What are the key properties of [1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 2,5-dichlorobenzenesulfonate?
[1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 2,5-dichlorobenzenesulfonate has a molecular weight of 546.22 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 2,5-dichlorobenzenesulfonate is sourced from PubChem (CID 110169701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).