2-[(3-iodo-2H-indazol-6-yl)sulfinyl]-N-methylbenzamide

C15H12IN3O2S — CID 175673379

IUPAC2-[(3-iodo-2H-indazol-6-yl)sulfinyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1S(=O)c1ccc2c(I)[nH]nc2c1
InChIInChI=1S/C15H12IN3O2S/c1-17-15(20)11-4-2-3-5-13(11)22(21)9-6-7-10-12(8-9)18-19-14(10)16/h2-8H,1H3,(H,17,20)(H,18,19)
InChIKeyDEVODUBQJKGZPY-UHFFFAOYSA-N
MW425.25 g/mol
LogP2.69
Rot. Bonds3

About 2-[(3-iodo-2H-indazol-6-yl)sulfinyl]-N-methylbenzamide

2-[(3-iodo-2H-indazol-6-yl)sulfinyl]-N-methylbenzamide (PubChem CID 175673379) has the molecular formula C15H12IN3O2S and a molecular weight of 425.25 g/mol. Its IUPAC name is 2-[(3-iodo-2H-indazol-6-yl)sulfinyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[(3-iodo-2H-indazol-6-yl)sulfinyl]-N-methylbenzamide
PubChem CID175673379
Molecular FormulaC15H12IN3O2S
Molecular Weight425.25 g/mol
Exact Mass424.97
IUPAC Name2-[(3-iodo-2H-indazol-6-yl)sulfinyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1S(=O)c1ccc2c(I)[nH]nc2c1
InChIInChI=1S/C15H12IN3O2S/c1-17-15(20)11-4-2-3-5-13(11)22(21)9-6-7-10-12(8-9)18-19-14(10)16/h2-8H,1H3,(H,17,20)(H,18,19)
InChIKeyDEVODUBQJKGZPY-UHFFFAOYSA-N
XLogP2.69
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.25
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(methylcarbamoyl)phenyl]sulfinylbenzoic acid
CID 10542460
5-methoxy-2-[(S)-[2-(methylcarbamoyl)phenyl]sulfinyl]benzoate
CID 11888553
N-cyclopropyl-2-[(3-iodo-2H-indazol-6-yl)sulfanyl]benzamide
CID 175999626
3-iodo-N-methylnaphthalene-2-carboxamide
CID 133056320
2-[bis(trimethylsilyl)methyl]-N-methylbenzamide
CID 10637506
N-methyl-2-[(S)-[(1R)-4-methyl-1-phenylpentyl]sulfinyl]benzamide
CID 11439328
3-iodo-2H-indazol-5-ol
CID 24728255
methyl 3-iodo-5-methyl-2H-indazole-6-carboxylate
CID 123135201
N,4-dimethylnaphthalene-1-carboxamide
CID 90054861
N-methylphenazine-1-carboxamide
CID 4257706
5-chloro-3-iodo-2H-indazole-6-carboxylic acid
CID 123135196
ethane;2-fluoro-N-methylbenzamide
CID 178102327

Frequently Asked Questions

What is the IUPAC name of 2-[(3-iodo-2H-indazol-6-yl)sulfinyl]-N-methylbenzamide?
The IUPAC name of 2-[(3-iodo-2H-indazol-6-yl)sulfinyl]-N-methylbenzamide (CID 175673379) is 2-[(3-iodo-2H-indazol-6-yl)sulfinyl]-N-methylbenzamide.
What is the SMILES notation for 2-[(3-iodo-2H-indazol-6-yl)sulfinyl]-N-methylbenzamide?
The canonical SMILES for 2-[(3-iodo-2H-indazol-6-yl)sulfinyl]-N-methylbenzamide is CNC(=O)c1ccccc1S(=O)c1ccc2c(I)[nH]nc2c1.
What is the InChIKey of 2-[(3-iodo-2H-indazol-6-yl)sulfinyl]-N-methylbenzamide?
The InChIKey is DEVODUBQJKGZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN3O2S/c1-17-15(20)11-4-2-3-5-13(11)22(21)9-6-7-10-12(8-9)18-19-14(10)16/h2-8H,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-[(3-iodo-2H-indazol-6-yl)sulfinyl]-N-methylbenzamide?
2-[(3-iodo-2H-indazol-6-yl)sulfinyl]-N-methylbenzamide has a molecular weight of 425.25 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-iodo-2H-indazol-6-yl)sulfinyl]-N-methylbenzamide is sourced from PubChem (CID 175673379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).