3-amino-2,5,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide

C13H18N4O3S — CID 106391977

IUPAC3-amino-2,5,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2c(C)c(C)cc(N)c2C)no1
InChIInChI=1S/C13H18N4O3S/c1-7-5-11(14)9(3)13(8(7)2)21(18,19)15-6-12-16-10(4)20-17-12/h5,15H,6,14H2,1-4H3
InChIKeyNCRNTWXBONHTOX-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.36
Rot. Bonds4

About 3-amino-2,5,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide

3-amino-2,5,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide (PubChem CID 106391977) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-amino-2,5,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2,5,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
PubChem CID106391977
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name3-amino-2,5,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2c(C)c(C)cc(N)c2C)no1
InChIInChI=1S/C13H18N4O3S/c1-7-5-11(14)9(3)13(8(7)2)21(18,19)15-6-12-16-10(4)20-17-12/h5,15H,6,14H2,1-4H3
InChIKeyNCRNTWXBONHTOX-UHFFFAOYSA-N
XLogP1.36
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-2,5,6-trimethyl-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 106504713
2-amino-4-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106391941
3-amino-2,5,6-trimethyl-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide
CID 106505432
2-(aminomethyl)-4-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]thiophene-3-sulfonamide
CID 106410691
5-(aminomethyl)-4-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]thiophene-2-sulfonamide
CID 106410762
3-amino-1-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonamide
CID 114182877
3-amino-2,4-dichloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106391987
5-chloro-6-(methylamino)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-sulfonamide
CID 106407765
3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106391937
3-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzenecarbothioamide
CID 106399412
4-(methylaminomethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]thiophene-2-sulfonamide
CID 106410707
3-amino-2,5,6-trimethyl-N-pentylbenzenesulfonamide
CID 106503609

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,5,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-2,5,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide (CID 106391977) is 3-amino-2,5,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-2,5,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-2,5,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide is Cc1nc(CNS(=O)(=O)c2c(C)c(C)cc(N)c2C)no1.
What is the InChIKey of 3-amino-2,5,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is NCRNTWXBONHTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-7-5-11(14)9(3)13(8(7)2)21(18,19)15-6-12-16-10(4)20-17-12/h5,15H,6,14H2,1-4H3.
What are the key properties of 3-amino-2,5,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide?
3-amino-2,5,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 310.38 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,5,6-trimethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106391977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).