1-[3-(aminomethyl)phenyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]methanesulfonamide

C13H18N4O3S — CID 106423664

IUPAC1-[3-(aminomethyl)phenyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]methanesulfonamide
SMILESCc1nc(CCNS(=O)(=O)Cc2cccc(CN)c2)no1
InChIInChI=1S/C13H18N4O3S/c1-10-16-13(17-20-10)5-6-15-21(18,19)9-12-4-2-3-11(7-12)8-14/h2-4,7,15H,5-6,8-9,14H2,1H3
InChIKeyCVVHKPGLSFCVHV-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.50
Rot. Bonds7

About 1-[3-(aminomethyl)phenyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]methanesulfonamide

1-[3-(aminomethyl)phenyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]methanesulfonamide (PubChem CID 106423664) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]methanesulfonamide
PubChem CID106423664
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]methanesulfonamide
SMILESCc1nc(CCNS(=O)(=O)Cc2cccc(CN)c2)no1
InChIInChI=1S/C13H18N4O3S/c1-10-16-13(17-20-10)5-6-15-21(18,19)9-12-4-2-3-11(7-12)8-14/h2-4,7,15H,5-6,8-9,14H2,1H3
InChIKeyCVVHKPGLSFCVHV-UHFFFAOYSA-N
XLogP0.50
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-aminophenyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]methanesulfonamide
CID 106413641
1-[3-(methylaminomethyl)phenyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanesulfonamide
CID 106410708
1-(3-chlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanesulfonamide
CID 46970053
1-[3-(aminomethyl)phenyl]-N-[2-(furan-2-yl)ethyl]methanesulfonamide
CID 61472657
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 106399385
3-amino-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]propane-1-sulfonamide
CID 106415621
1-[3-(aminomethyl)phenyl]-N-(2-thiophen-3-ylethyl)methanesulfonamide
CID 106049833
1-[3-(aminomethyl)phenyl]-N-methylmethanesulfonamide
CID 47002560
1-[3-(aminomethyl)phenyl]-N-tert-butylmethanesulfonamide
CID 54885768
2-amino-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 104859220
1-[4-(aminomethyl)phenyl]-N-(2-phenylethyl)methanesulfonamide
CID 29034543
[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]phenyl]methanamine
CID 163469065

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]methanesulfonamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]methanesulfonamide (CID 106423664) is 1-[3-(aminomethyl)phenyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]methanesulfonamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]methanesulfonamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]methanesulfonamide is Cc1nc(CCNS(=O)(=O)Cc2cccc(CN)c2)no1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]methanesulfonamide?
The InChIKey is CVVHKPGLSFCVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-10-16-13(17-20-10)5-6-15-21(18,19)9-12-4-2-3-11(7-12)8-14/h2-4,7,15H,5-6,8-9,14H2,1H3.
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]methanesulfonamide?
1-[3-(aminomethyl)phenyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]methanesulfonamide has a molecular weight of 310.38 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 106423664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).