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

C12H16N4O4S — CID 106410794

IUPAC3-(aminomethyl)-4-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2noc(C)n2)cc1CN
InChIInChI=1S/C12H16N4O4S/c1-8-15-12(16-20-8)7-14-21(17,18)10-3-4-11(19-2)9(5-10)6-13/h3-5,14H,6-7,13H2,1-2H3
InChIKeyABCABXPSJVJMTN-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.32
Rot. Bonds6

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

3-(aminomethyl)-4-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide (PubChem CID 106410794) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-(aminomethyl)-4-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
PubChem CID106410794
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name3-(aminomethyl)-4-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2noc(C)n2)cc1CN
InChIInChI=1S/C12H16N4O4S/c1-8-15-12(16-20-8)7-14-21(17,18)10-3-4-11(19-2)9(5-10)6-13/h3-5,14H,6-7,13H2,1-2H3
InChIKeyABCABXPSJVJMTN-UHFFFAOYSA-N
XLogP0.32
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(hydroxymethyl)-4-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106410408
3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106015927
3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide
CID 28718145
2-hydrazinyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-4-sulfonamide
CID 114184093
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid
CID 106394862
3-(aminomethyl)-4-ethoxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106410846
3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077413
4-(ethylaminomethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106402266
3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide
CID 106085442
3-(aminomethyl)-N-(2-ethoxy-2-methylpropyl)-4-methoxybenzenesulfonamide
CID 106086687
5-(aminomethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]thiophene-2-sulfonamide
CID 114184180
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1H-indole-5-sulfonamide
CID 106402227

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide (CID 106410794) is 3-(aminomethyl)-4-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2noc(C)n2)cc1CN.
What is the InChIKey of 3-(aminomethyl)-4-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is ABCABXPSJVJMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-8-15-12(16-20-8)7-14-21(17,18)10-3-4-11(19-2)9(5-10)6-13/h3-5,14H,6-7,13H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide?
3-(aminomethyl)-4-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 312.35 g/mol, XLogP of 0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106410794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).