benzyl 1-(benzenesulfonyl)indazole-3-carboxylate

C21H16N2O4S — CID 156531847

IUPACbenzyl 1-(benzenesulfonyl)indazole-3-carboxylate
SMILESO=C(OCc1ccccc1)c1nn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C21H16N2O4S/c24-21(27-15-16-9-3-1-4-10-16)20-18-13-7-8-14-19(18)23(22-20)28(25,26)17-11-5-2-6-12-17/h1-14H,15H2
InChIKeyNHOUEHHZIZKYHF-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.63
Rot. Bonds5

About benzyl 1-(benzenesulfonyl)indazole-3-carboxylate

benzyl 1-(benzenesulfonyl)indazole-3-carboxylate (PubChem CID 156531847) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is benzyl 1-(benzenesulfonyl)indazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(benzenesulfonyl)indazole-3-carboxylate
PubChem CID156531847
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Namebenzyl 1-(benzenesulfonyl)indazole-3-carboxylate
SMILESO=C(OCc1ccccc1)c1nn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C21H16N2O4S/c24-21(27-15-16-9-3-1-4-10-16)20-18-13-7-8-14-19(18)23(22-20)28(25,26)17-11-5-2-6-12-17/h1-14H,15H2
InChIKeyNHOUEHHZIZKYHF-UHFFFAOYSA-N
XLogP3.63
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 1-(benzenesulfonyl)indazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 1-(4-methylphenyl)sulfonyl-5-phenyltriazole-4-carboxylate
CID 134944847
benzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 15866758
dibenzyl 5-methyltriazole-2,4-dicarboxylate
CID 134511510
2,2,2-trifluoroethyl 1-benzoylindazole-3-carboxylate
CID 53357864
(4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 7184687
benzyl benzoate
CID 2345
tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate
CID 167060658
benzyl 3-(hydroxymethyl)pyridine-2-carboxylate
CID 145128484
benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 11639750
benzyl 3-(diethylsulfamoyl)benzoate
CID 7970190
benzyl hydrogen sulfate
CID 20818
benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
CID 11120055

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(benzenesulfonyl)indazole-3-carboxylate?
The IUPAC name of benzyl 1-(benzenesulfonyl)indazole-3-carboxylate (CID 156531847) is benzyl 1-(benzenesulfonyl)indazole-3-carboxylate.
What is the SMILES notation for benzyl 1-(benzenesulfonyl)indazole-3-carboxylate?
The canonical SMILES for benzyl 1-(benzenesulfonyl)indazole-3-carboxylate is O=C(OCc1ccccc1)c1nn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of benzyl 1-(benzenesulfonyl)indazole-3-carboxylate?
The InChIKey is NHOUEHHZIZKYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c24-21(27-15-16-9-3-1-4-10-16)20-18-13-7-8-14-19(18)23(22-20)28(25,26)17-11-5-2-6-12-17/h1-14H,15H2.
What are the key properties of benzyl 1-(benzenesulfonyl)indazole-3-carboxylate?
benzyl 1-(benzenesulfonyl)indazole-3-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(benzenesulfonyl)indazole-3-carboxylate is sourced from PubChem (CID 156531847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).