3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]thiophene-2-carboxylic acid

C14H10ClN3O5S2 — CID 131903404

IUPAC3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1S(=O)(=O)NCc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C14H10ClN3O5S2/c15-9-4-2-1-3-8(9)13-17-11(23-18-13)7-16-25(21,22)10-5-6-24-12(10)14(19)20/h1-6,16H,7H2,(H,19,20)
InChIKeyJPXUCUWTHBRCFM-UHFFFAOYSA-N
MW399.84 g/mol
LogP2.63
Rot. Bonds6

About 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]thiophene-2-carboxylic acid

3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]thiophene-2-carboxylic acid (PubChem CID 131903404) has the molecular formula C14H10ClN3O5S2 and a molecular weight of 399.84 g/mol. Its IUPAC name is 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]thiophene-2-carboxylic acid
PubChem CID131903404
Molecular FormulaC14H10ClN3O5S2
Molecular Weight399.84 g/mol
Exact Mass398.98
IUPAC Name3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1S(=O)(=O)NCc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C14H10ClN3O5S2/c15-9-4-2-1-3-8(9)13-17-11(23-18-13)7-16-25(21,22)10-5-6-24-12(10)14(19)20/h1-6,16H,7H2,(H,19,20)
InChIKeyJPXUCUWTHBRCFM-UHFFFAOYSA-N
XLogP2.63
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylthiophene-2-sulfonamide
CID 110323112
2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]acetic acid
CID 43465937
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-sulfonamide
CID 110323111
N-[5-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100515290
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 63345476
methyl 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474434
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 6492197
3-[(6-methyl-2-pyridinyl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 61059093
3-(pyridin-4-ylmethylsulfamoyl)thiophene-2-carboxylic acid
CID 17221138
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100682908
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]-4-methoxy-3-methylbenzenesulfonamide
CID 66485528

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]thiophene-2-carboxylic acid (CID 131903404) is 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1S(=O)(=O)NCc1nc(-c2ccccc2Cl)no1.
What is the InChIKey of 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is JPXUCUWTHBRCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O5S2/c15-9-4-2-1-3-8(9)13-17-11(23-18-13)7-16-25(21,22)10-5-6-24-12(10)14(19)20/h1-6,16H,7H2,(H,19,20).
What are the key properties of 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]thiophene-2-carboxylic acid?
3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 399.84 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 131903404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).