N-(2,1,3-benzoselenadiazol-4-yl)-1-chloromethanesulfonamide

C7H6ClN3O2SSe — CID 63665160

IUPACN-(2,1,3-benzoselenadiazol-4-yl)-1-chloromethanesulfonamide
SMILESO=S(=O)(CCl)Nc1cccc2n[se]nc12
InChIInChI=1S/C7H6ClN3O2SSe/c8-4-14(12,13)9-5-2-1-3-6-7(5)11-15-10-6/h1-3,9H,4H2
InChIKeyOIUHCQWJGSRHNL-UHFFFAOYSA-N
MW310.62 g/mol
LogP0.62
Rot. Bonds3

About N-(2,1,3-benzoselenadiazol-4-yl)-1-chloromethanesulfonamide

N-(2,1,3-benzoselenadiazol-4-yl)-1-chloromethanesulfonamide (PubChem CID 63665160) has the molecular formula C7H6ClN3O2SSe and a molecular weight of 310.62 g/mol. Its IUPAC name is N-(2,1,3-benzoselenadiazol-4-yl)-1-chloromethanesulfonamide.

Molecular Properties

Compound NameN-(2,1,3-benzoselenadiazol-4-yl)-1-chloromethanesulfonamide
PubChem CID63665160
Molecular FormulaC7H6ClN3O2SSe
Molecular Weight310.62 g/mol
Exact Mass310.90
IUPAC NameN-(2,1,3-benzoselenadiazol-4-yl)-1-chloromethanesulfonamide
SMILESO=S(=O)(CCl)Nc1cccc2n[se]nc12
InChIInChI=1S/C7H6ClN3O2SSe/c8-4-14(12,13)9-5-2-1-3-6-7(5)11-15-10-6/h1-3,9H,4H2
InChIKeyOIUHCQWJGSRHNL-UHFFFAOYSA-N
XLogP0.62
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.62
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,1,3-Benzothiadiazol-4-amine
CID 69845
2,1,3-Benzothiadiazole-2(S(sup IV))-4,5-diamine
CID 768453
2,1,3-Benzothiadiazol-5-amine
CID 314313
1-Methanesulfonyl-1H-benzotriazole
CID 792044
N-(2,1,3-benzothiadiazol-4-yl)benzenesulfonamide
CID 1090944
2,1,3-Benzoselenadiazol-4-amine
CID 2772962
2,1,3-Benzoselenadiazol-5-amine
CID 362896
2,1,3-Benzothiadiazole-4,7-diamine
CID 11094993
Benzo[C][1,2,5]thiadiazole-5,6-diamine
CID 154487755
5-Fluoro-2,1,3-benzothiadiazol-4-amine
CID 135201514
7-Fluoro-2,1,3-benzothiadiazol-4-amine
CID 142393422
N-fluoro-2,1,3-benzothiadiazol-5-amine
CID 175865678

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoselenadiazol-4-yl)-1-chloromethanesulfonamide?
The IUPAC name of N-(2,1,3-benzoselenadiazol-4-yl)-1-chloromethanesulfonamide (CID 63665160) is N-(2,1,3-benzoselenadiazol-4-yl)-1-chloromethanesulfonamide.
What is the SMILES notation for N-(2,1,3-benzoselenadiazol-4-yl)-1-chloromethanesulfonamide?
The canonical SMILES for N-(2,1,3-benzoselenadiazol-4-yl)-1-chloromethanesulfonamide is O=S(=O)(CCl)Nc1cccc2n[se]nc12.
What is the InChIKey of N-(2,1,3-benzoselenadiazol-4-yl)-1-chloromethanesulfonamide?
The InChIKey is OIUHCQWJGSRHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O2SSe/c8-4-14(12,13)9-5-2-1-3-6-7(5)11-15-10-6/h1-3,9H,4H2.
What are the key properties of N-(2,1,3-benzoselenadiazol-4-yl)-1-chloromethanesulfonamide?
N-(2,1,3-benzoselenadiazol-4-yl)-1-chloromethanesulfonamide has a molecular weight of 310.62 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoselenadiazol-4-yl)-1-chloromethanesulfonamide is sourced from PubChem (CID 63665160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).