2-iodo-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline

C10H10IN3O3S — CID 112750136

IUPAC2-iodo-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCS(=O)(=O)Cc1noc(-c2ccc(I)c(N)c2)n1
InChIInChI=1S/C10H10IN3O3S/c1-18(15,16)5-9-13-10(17-14-9)6-2-3-7(11)8(12)4-6/h2-4H,5,12H2,1H3
InChIKeyGAUJUMIWDDUURS-UHFFFAOYSA-N
MW379.18 g/mol
LogP1.47
Rot. Bonds3

About 2-iodo-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline

2-iodo-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 112750136) has the molecular formula C10H10IN3O3S and a molecular weight of 379.18 g/mol. Its IUPAC name is 2-iodo-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-iodo-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID112750136
Molecular FormulaC10H10IN3O3S
Molecular Weight379.18 g/mol
Exact Mass378.95
IUPAC Name2-iodo-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCS(=O)(=O)Cc1noc(-c2ccc(I)c(N)c2)n1
InChIInChI=1S/C10H10IN3O3S/c1-18(15,16)5-9-13-10(17-14-9)6-2-3-7(11)8(12)4-6/h2-4H,5,12H2,1H3
InChIKeyGAUJUMIWDDUURS-UHFFFAOYSA-N
XLogP1.47
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.18
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(cyclobutylmethyl)-1,2,4-oxadiazol-5-yl]-2-iodoaniline
CID 112754175
5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 63154240
5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine
CID 64529074
5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 62472715
1-[5-(3-chloro-4-iodophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 103211770
3,4-dimethyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63021557
1-methyl-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile
CID 113437982
5-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 79078355
5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-iodophenol
CID 114103800
2-amino-4-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136872259
2-methyl-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79954570
2-fluoro-5-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79953704

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-iodo-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 112750136) is 2-iodo-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-iodo-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-iodo-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline is CS(=O)(=O)Cc1noc(-c2ccc(I)c(N)c2)n1.
What is the InChIKey of 2-iodo-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is GAUJUMIWDDUURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN3O3S/c1-18(15,16)5-9-13-10(17-14-9)6-2-3-7(11)8(12)4-6/h2-4H,5,12H2,1H3.
What are the key properties of 2-iodo-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
2-iodo-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 379.18 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 112750136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).