(3,4-dichlorophenyl) 3-benzamido-1H-indazole-5-sulfonate

C20H13Cl2N3O4S — CID 22567407

IUPAC(3,4-dichlorophenyl) 3-benzamido-1H-indazole-5-sulfonate
SMILESO=C(Nc1n[nH]c2ccc(S(=O)(=O)Oc3ccc(Cl)c(Cl)c3)cc12)c1ccccc1
InChIInChI=1S/C20H13Cl2N3O4S/c21-16-8-6-13(10-17(16)22)29-30(27,28)14-7-9-18-15(11-14)19(25-24-18)23-20(26)12-4-2-1-3-5-12/h1-11H,(H2,23,24,25,26)
InChIKeyWXRVHQACFMNLFZ-UHFFFAOYSA-N
MW462.31 g/mol
LogP4.89
Rot. Bonds5

About (3,4-dichlorophenyl) 3-benzamido-1H-indazole-5-sulfonate

(3,4-dichlorophenyl) 3-benzamido-1H-indazole-5-sulfonate (PubChem CID 22567407) has the molecular formula C20H13Cl2N3O4S and a molecular weight of 462.31 g/mol. Its IUPAC name is (3,4-dichlorophenyl) 3-benzamido-1H-indazole-5-sulfonate.

Molecular Properties

Compound Name(3,4-dichlorophenyl) 3-benzamido-1H-indazole-5-sulfonate
PubChem CID22567407
Molecular FormulaC20H13Cl2N3O4S
Molecular Weight462.31 g/mol
Exact Mass461.00
IUPAC Name(3,4-dichlorophenyl) 3-benzamido-1H-indazole-5-sulfonate
SMILESO=C(Nc1n[nH]c2ccc(S(=O)(=O)Oc3ccc(Cl)c(Cl)c3)cc12)c1ccccc1
InChIInChI=1S/C20H13Cl2N3O4S/c21-16-8-6-13(10-17(16)22)29-30(27,28)14-7-9-18-15(11-14)19(25-24-18)23-20(26)12-4-2-1-3-5-12/h1-11H,(H2,23,24,25,26)
InChIKeyWXRVHQACFMNLFZ-UHFFFAOYSA-N
XLogP4.89
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-benzamido-1H-indazol-5-yl) 3-fluorobenzenesulfonate
CID 22567287
N-[5-[(3,4-dichlorophenyl)sulfamoyl]-1H-indazol-3-yl]benzamide
CID 22567162
(3-fluorophenyl) 3-[[2-(3-fluorophenyl)benzoyl]amino]-1H-indazole-5-sulfonate
CID 173216785
N-(5-hydroxy-1H-indazol-3-yl)benzamide
CID 45086916
3-benzamido-1H-indazole-5-carboxylic acid
CID 129093990
(3,4-dichlorophenyl) 3-chloro-2H-indazole-5-sulfonate
CID 22567348
4-benzoyl-N-(5-nitro-1H-indazol-3-yl)benzamide
CID 71907763
4-chloro-N-(1H-indazol-3-yl)benzamide
CID 12913046
2,5-dichloro-N-(1H-indazol-3-yl)benzamide
CID 60729962
3-benzamido-N-(3-hydroxyphenyl)-1H-indazole-5-carboxamide
CID 142752240
N-[5-(piperidine-1-carbonyl)-1H-indazol-3-yl]benzamide
CID 129094014
N-[5-(5-amino-3-pyridinyl)-1H-indazol-3-yl]benzamide
CID 171349998

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl) 3-benzamido-1H-indazole-5-sulfonate?
The IUPAC name of (3,4-dichlorophenyl) 3-benzamido-1H-indazole-5-sulfonate (CID 22567407) is (3,4-dichlorophenyl) 3-benzamido-1H-indazole-5-sulfonate.
What is the SMILES notation for (3,4-dichlorophenyl) 3-benzamido-1H-indazole-5-sulfonate?
The canonical SMILES for (3,4-dichlorophenyl) 3-benzamido-1H-indazole-5-sulfonate is O=C(Nc1n[nH]c2ccc(S(=O)(=O)Oc3ccc(Cl)c(Cl)c3)cc12)c1ccccc1.
What is the InChIKey of (3,4-dichlorophenyl) 3-benzamido-1H-indazole-5-sulfonate?
The InChIKey is WXRVHQACFMNLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N3O4S/c21-16-8-6-13(10-17(16)22)29-30(27,28)14-7-9-18-15(11-14)19(25-24-18)23-20(26)12-4-2-1-3-5-12/h1-11H,(H2,23,24,25,26).
What are the key properties of (3,4-dichlorophenyl) 3-benzamido-1H-indazole-5-sulfonate?
(3,4-dichlorophenyl) 3-benzamido-1H-indazole-5-sulfonate has a molecular weight of 462.31 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl) 3-benzamido-1H-indazole-5-sulfonate is sourced from PubChem (CID 22567407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).