4-(cyanomethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide

C12H12N4O3S — CID 79186636

IUPAC4-(cyanomethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
SMILESCc1noc(CNS(=O)(=O)c2ccc(CC#N)cc2)n1
InChIInChI=1S/C12H12N4O3S/c1-9-15-12(19-16-9)8-14-20(17,18)11-4-2-10(3-5-11)6-7-13/h2-5,14H,6,8H2,1H3
InChIKeyXIRDATRZVSXGMT-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.92
Rot. Bonds5

About 4-(cyanomethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide

4-(cyanomethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide (PubChem CID 79186636) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
PubChem CID79186636
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name4-(cyanomethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
SMILESCc1noc(CNS(=O)(=O)c2ccc(CC#N)cc2)n1
InChIInChI=1S/C12H12N4O3S/c1-9-15-12(19-16-9)8-14-20(17,18)11-4-2-10(3-5-11)6-7-13/h2-5,14H,6,8H2,1H3
InChIKeyXIRDATRZVSXGMT-UHFFFAOYSA-N
XLogP0.92
TPSA108.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(methylaminomethyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106419948
3-hydroxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 81259149
4-(cyanomethyl)-N-[(5-ethylthiophen-2-yl)methyl]benzenesulfonamide
CID 103721070
4-(cyanomethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114700456
4-(cyanomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 79195968
2-amino-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyridine-4-sulfonamide
CID 62151663
4-(cyanomethyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 103883887
2-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyridine-4-sulfonamide
CID 61045796
2-chloro-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61014864
2-chloro-5-cyano-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 80704491
2-iodo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoic acid
CID 103962380
2-fluoro-4-(methylaminomethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 79179656

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide (CID 79186636) is 4-(cyanomethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide is Cc1noc(CNS(=O)(=O)c2ccc(CC#N)cc2)n1.
What is the InChIKey of 4-(cyanomethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide?
The InChIKey is XIRDATRZVSXGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-9-15-12(19-16-9)8-14-20(17,18)11-4-2-10(3-5-11)6-7-13/h2-5,14H,6,8H2,1H3.
What are the key properties of 4-(cyanomethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide?
4-(cyanomethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide has a molecular weight of 292.32 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 79186636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).