[1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 4-acetamidobenzenesulfonate

C23H17Cl2N3O6S — CID 110169691

IUPAC[1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 4-acetamidobenzenesulfonate
SMILESCOc1ccc2c(c1)c(OS(=O)(=O)c1ccc(NC(C)=O)cc1)nn2C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H17Cl2N3O6S/c1-13(29)26-14-6-9-16(10-7-14)35(31,32)34-22-17-12-15(33-2)8-11-20(17)28(27-22)23(30)21-18(24)4-3-5-19(21)25/h3-12H,1-2H3,(H,26,29)
InChIKeyADHZRPWVBDGRLT-UHFFFAOYSA-N
MW534.38 g/mol
LogP4.77
Rot. Bonds6

About [1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 4-acetamidobenzenesulfonate

[1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 4-acetamidobenzenesulfonate (PubChem CID 110169691) has the molecular formula C23H17Cl2N3O6S and a molecular weight of 534.38 g/mol. Its IUPAC name is [1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 4-acetamidobenzenesulfonate
PubChem CID110169691
Molecular FormulaC23H17Cl2N3O6S
Molecular Weight534.38 g/mol
Exact Mass533.02
IUPAC Name[1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 4-acetamidobenzenesulfonate
SMILESCOc1ccc2c(c1)c(OS(=O)(=O)c1ccc(NC(C)=O)cc1)nn2C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H17Cl2N3O6S/c1-13(29)26-14-6-9-16(10-7-14)35(31,32)34-22-17-12-15(33-2)8-11-20(17)28(27-22)23(30)21-18(24)4-3-5-19(21)25/h3-12H,1-2H3,(H,26,29)
InChIKeyADHZRPWVBDGRLT-UHFFFAOYSA-N
XLogP4.77
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.38
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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] 2,5-dichlorobenzenesulfonate
CID 110169701
[5-methoxy-1-[[4-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate
CID 110169739
N-(4-methoxyphenyl)acetamide;sulfuryl dichloride
CID 88785543
5-chloro-N-(4-methoxyphenyl)naphthalene-1-carboxamide
CID 17101907
[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
CID 142536745
(4-acetamidophenyl) 3,4-dichloro-2-methoxybenzenesulfonate
CID 39845744
N-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 16608359
(2-methylphenyl) 4-acetamidobenzenesulfonate
CID 26946393
2,3-dichloro-N-(4-methoxyphenyl)benzamide
CID 881810
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(2-chloro-6-fluorophenyl)methanone
CID 11134025
N-(3-deuterio-4-methoxyphenyl)acetamide
CID 165008373
N-(4-acetamidophenyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 4090966

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 4-acetamidobenzenesulfonate?
The IUPAC name of [1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 4-acetamidobenzenesulfonate (CID 110169691) is [1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 4-acetamidobenzenesulfonate is COc1ccc2c(c1)c(OS(=O)(=O)c1ccc(NC(C)=O)cc1)nn2C(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of [1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 4-acetamidobenzenesulfonate?
The InChIKey is ADHZRPWVBDGRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O6S/c1-13(29)26-14-6-9-16(10-7-14)35(31,32)34-22-17-12-15(33-2)8-11-20(17)28(27-22)23(30)21-18(24)4-3-5-19(21)25/h3-12H,1-2H3,(H,26,29).
What are the key properties of [1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 4-acetamidobenzenesulfonate?
[1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 4-acetamidobenzenesulfonate has a molecular weight of 534.38 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dichlorobenzoyl)-5-methoxyindazol-3-yl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 110169691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).