2-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid

C11H10ClN3O5S — CID 61014864

IUPAC2-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
SMILESCc1noc(CNS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C11H10ClN3O5S/c1-6-14-10(20-15-6)5-13-21(18,19)7-2-3-9(12)8(4-7)11(16)17/h2-4,13H,5H2,1H3,(H,16,17)
InChIKeyDKWYQCJTYHRGPI-UHFFFAOYSA-N
MW331.74 g/mol
LogP1.21
Rot. Bonds5

About 2-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid

2-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid (PubChem CID 61014864) has the molecular formula C11H10ClN3O5S and a molecular weight of 331.74 g/mol. Its IUPAC name is 2-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
PubChem CID61014864
Molecular FormulaC11H10ClN3O5S
Molecular Weight331.74 g/mol
Exact Mass331.00
IUPAC Name2-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
SMILESCc1noc(CNS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)n1
InChIInChI=1S/C11H10ClN3O5S/c1-6-14-10(20-15-6)5-13-21(18,19)7-2-3-9(12)8(4-7)11(16)17/h2-4,13H,5H2,1H3,(H,16,17)
InChIKeyDKWYQCJTYHRGPI-UHFFFAOYSA-N
XLogP1.21
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
CID 103962380
2-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyridine-4-sulfonamide
CID 61045796
3-hydroxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 81259149
2-chloro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
CID 107090502
4-chloro-3-(hydroxymethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106423534
2-amino-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyridine-4-sulfonamide
CID 62151663
2-chloro-4-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoyl]benzoic acid
CID 104654766
2-chloro-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420743
2-chloro-5-cyano-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 80704491
3-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61013879
2-chloro-5-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 60920912
2-chloro-5-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214152

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid (CID 61014864) is 2-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid is Cc1noc(CNS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)n1.
What is the InChIKey of 2-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid?
The InChIKey is DKWYQCJTYHRGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O5S/c1-6-14-10(20-15-6)5-13-21(18,19)7-2-3-9(12)8(4-7)11(16)17/h2-4,13H,5H2,1H3,(H,16,17).
What are the key properties of 2-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid?
2-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid has a molecular weight of 331.74 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 61014864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).