N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-sulfonamide

C16H12ClN3O5S — CID 110323111

IUPACN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-sulfonamide
SMILESO=S(=O)(NCc1nc(-c2ccccc2Cl)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H12ClN3O5S/c17-12-4-2-1-3-11(12)16-19-15(25-20-16)8-18-26(21,22)10-5-6-13-14(7-10)24-9-23-13/h1-7,18H,8-9H2
InChIKeyTZBSBXLQFSZEMX-UHFFFAOYSA-N
MW393.81 g/mol
LogP2.60
Rot. Bonds5

About N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-sulfonamide

N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-sulfonamide (PubChem CID 110323111) has the molecular formula C16H12ClN3O5S and a molecular weight of 393.81 g/mol. Its IUPAC name is N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-sulfonamide
PubChem CID110323111
Molecular FormulaC16H12ClN3O5S
Molecular Weight393.81 g/mol
Exact Mass393.02
IUPAC NameN-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-sulfonamide
SMILESO=S(=O)(NCc1nc(-c2ccccc2Cl)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H12ClN3O5S/c17-12-4-2-1-3-11(12)16-19-15(25-20-16)8-18-26(21,22)10-5-6-13-14(7-10)24-9-23-13/h1-7,18H,8-9H2
InChIKeyTZBSBXLQFSZEMX-UHFFFAOYSA-N
XLogP2.60
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.81
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110293472
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-3-methylbenzenesulfonamide
CID 66485528
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-4-methoxybenzenesulfonamide
CID 66485547
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylthiophene-2-sulfonamide
CID 110323112
3-[(4-chlorophenyl)methyl]-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753649
3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]thiophene-2-carboxylic acid
CID 131903404
N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide
CID 17101564
N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110318486
4-bromo-N-[2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 4871374
N-[4-(2-chlorophenyl)butyl]-1,3-benzodioxole-5-sulfonamide
CID 110409301
N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110323255
N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 17101265

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-sulfonamide (CID 110323111) is N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-sulfonamide is O=S(=O)(NCc1nc(-c2ccccc2Cl)no1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-sulfonamide?
The InChIKey is TZBSBXLQFSZEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O5S/c17-12-4-2-1-3-11(12)16-19-15(25-20-16)8-18-26(21,22)10-5-6-13-14(7-10)24-9-23-13/h1-7,18H,8-9H2.
What are the key properties of N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-sulfonamide?
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-sulfonamide has a molecular weight of 393.81 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 110323111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).