N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide

C20H21BrN4O4S — CID 100773618

IUPACN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1
InChIInChI=1S/C20H21BrN4O4S/c1-14-7-9-17(10-8-14)30(27,28)25(3)13-19(26)24(2)12-18-22-20(23-29-18)15-5-4-6-16(21)11-15/h4-11H,12-13H2,1-3H3
InChIKeyRONSYHSGQSKMIQ-UHFFFAOYSA-N
MW493.38 g/mol
LogP3.09
Rot. Bonds7

About N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide (PubChem CID 100773618) has the molecular formula C20H21BrN4O4S and a molecular weight of 493.38 g/mol. Its IUPAC name is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
PubChem CID100773618
Molecular FormulaC20H21BrN4O4S
Molecular Weight493.38 g/mol
Exact Mass492.05
IUPAC NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1
InChIInChI=1S/C20H21BrN4O4S/c1-14-7-9-17(10-8-14)30(27,28)25(3)13-19(26)24(2)12-18-22-20(23-29-18)15-5-4-6-16(21)11-15/h4-11H,12-13H2,1-3H3
InChIKeyRONSYHSGQSKMIQ-UHFFFAOYSA-N
XLogP3.09
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 100702576
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-chlorophenyl)-N-methylacetamide
CID 100596745
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylpropanamide
CID 100591109
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide
CID 50874602
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-methylbenzamide
CID 100578422
(E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 99998569
4-chloro-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzenesulfonamide
CID 95209114
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide
CID 100588980
N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8835651
2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 132673739
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate
CID 27876160
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 99999152

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide?
The IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide (CID 100773618) is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1.
What is the InChIKey of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide?
The InChIKey is RONSYHSGQSKMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O4S/c1-14-7-9-17(10-8-14)30(27,28)25(3)13-19(26)24(2)12-18-22-20(23-29-18)15-5-4-6-16(21)11-15/h4-11H,12-13H2,1-3H3.
What are the key properties of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide?
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide has a molecular weight of 493.38 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 100773618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).