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

C14H19BrN4O3S — CID 86947261

IUPACN-[2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]methanesulfonamide
SMILESCN(CCNS(C)(=O)=O)Cc1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C14H19BrN4O3S/c1-19(7-6-16-23(2,20)21)10-14-17-13(18-22-14)9-11-4-3-5-12(15)8-11/h3-5,8,16H,6-7,9-10H2,1-2H3
InChIKeyUIJKHJFJZCCEAA-UHFFFAOYSA-N
MW403.30 g/mol
LogP1.40
Rot. Bonds8

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

N-[2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]methanesulfonamide (PubChem CID 86947261) has the molecular formula C14H19BrN4O3S and a molecular weight of 403.30 g/mol. Its IUPAC name is N-[2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]methanesulfonamide
PubChem CID86947261
Molecular FormulaC14H19BrN4O3S
Molecular Weight403.30 g/mol
Exact Mass402.04
IUPAC NameN-[2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]methanesulfonamide
SMILESCN(CCNS(C)(=O)=O)Cc1nc(Cc2cccc(Br)c2)no1
InChIInChI=1S/C14H19BrN4O3S/c1-19(7-6-16-23(2,20)21)10-14-17-13(18-22-14)9-11-4-3-5-12(15)8-11/h3-5,8,16H,6-7,9-10H2,1-2H3
InChIKeyUIJKHJFJZCCEAA-UHFFFAOYSA-N
XLogP1.40
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119911756
2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119913158
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344195
N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 54924642
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 63346227
3-[(3-bromophenyl)methyl]-5-[(3,5-diethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole
CID 91644382
1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 64672428
N-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-pyridazin-3-ylpyrrolidin-2-yl)methanamine
CID 86903704
1-amino-3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66003567
N-[1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 63349047
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-morpholin-4-ylethanamine
CID 29259012
3-[(3-bromophenyl)methyl]-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
CID 62595611

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]methanesulfonamide (CID 86947261) is N-[2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]methanesulfonamide is CN(CCNS(C)(=O)=O)Cc1nc(Cc2cccc(Br)c2)no1.
What is the InChIKey of N-[2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]methanesulfonamide?
The InChIKey is UIJKHJFJZCCEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O3S/c1-19(7-6-16-23(2,20)21)10-14-17-13(18-22-14)9-11-4-3-5-12(15)8-11/h3-5,8,16H,6-7,9-10H2,1-2H3.
What are the key properties of N-[2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]methanesulfonamide?
N-[2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]methanesulfonamide has a molecular weight of 403.30 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]methanesulfonamide is sourced from PubChem (CID 86947261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).