4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methyl-N-propan-2-ylbenzenesulfonamide

C20H24N4O3S — CID 60535578

IUPAC4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(NCc2nc(Cc3ccccc3)no2)cc1
InChIInChI=1S/C20H24N4O3S/c1-15(2)24(3)28(25,26)18-11-9-17(10-12-18)21-14-20-22-19(23-27-20)13-16-7-5-4-6-8-16/h4-12,15,21H,13-14H2,1-3H3
InChIKeyRQAXKFIHAUMNDO-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.30
Rot. Bonds8

About 4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methyl-N-propan-2-ylbenzenesulfonamide

4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 60535578) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID60535578
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc(NCc2nc(Cc3ccccc3)no2)cc1
InChIInChI=1S/C20H24N4O3S/c1-15(2)24(3)28(25,26)18-11-9-17(10-12-18)21-14-20-22-19(23-27-20)13-16-7-5-4-6-8-16/h4-12,15,21H,13-14H2,1-3H3
InChIKeyRQAXKFIHAUMNDO-UHFFFAOYSA-N
XLogP3.30
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methyl-N-propan-2-ylbenzenesulfonamide (CID 60535578) is 4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methyl-N-propan-2-ylbenzenesulfonamide is CC(C)N(C)S(=O)(=O)c1ccc(NCc2nc(Cc3ccccc3)no2)cc1.
What is the InChIKey of 4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is RQAXKFIHAUMNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-15(2)24(3)28(25,26)18-11-9-17(10-12-18)21-14-20-22-19(23-27-20)13-16-7-5-4-6-8-16/h4-12,15,21H,13-14H2,1-3H3.
What are the key properties of 4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methyl-N-propan-2-ylbenzenesulfonamide?
4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 400.50 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylamino]-N-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 60535578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).