N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide

C21H23BrN4O5S — CID 100670444

IUPACN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccccc1N(CCCC(=O)NCc1nc(-c2cccc(Br)c2)no1)S(C)(=O)=O
InChIInChI=1S/C21H23BrN4O5S/c1-30-18-10-4-3-9-17(18)26(32(2,28)29)12-6-11-19(27)23-14-20-24-21(25-31-20)15-7-5-8-16(22)13-15/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,23,27)
InChIKeyRPIUMPFKKUHTMY-UHFFFAOYSA-N
MW523.41 g/mol
LogP3.37
Rot. Bonds10

About N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 100670444) has the molecular formula C21H23BrN4O5S and a molecular weight of 523.41 g/mol. Its IUPAC name is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID100670444
Molecular FormulaC21H23BrN4O5S
Molecular Weight523.41 g/mol
Exact Mass522.06
IUPAC NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccccc1N(CCCC(=O)NCc1nc(-c2cccc(Br)c2)no1)S(C)(=O)=O
InChIInChI=1S/C21H23BrN4O5S/c1-30-18-10-4-3-9-17(18)26(32(2,28)29)12-6-11-19(27)23-14-20-24-21(25-31-20)15-7-5-8-16(22)13-15/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,23,27)
InChIKeyRPIUMPFKKUHTMY-UHFFFAOYSA-N
XLogP3.37
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-methoxy-N-methylsulfonylanilino)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 100689993
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 100765181
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenoxybutanamide
CID 50874670
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide
CID 100588980
4-(2-methoxy-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)butanamide
CID 53288641
N-(2-methoxyethyl)-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 53288570
N-[(3-ethoxyphenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 53288365
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylsulfonylpropanamide
CID 110632229
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enylurea
CID 122151235
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 100702576
4-(2-methoxy-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 53288329
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 66485519

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (CID 100670444) is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is COc1ccccc1N(CCCC(=O)NCc1nc(-c2cccc(Br)c2)no1)S(C)(=O)=O.
What is the InChIKey of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is RPIUMPFKKUHTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O5S/c1-30-18-10-4-3-9-17(18)26(32(2,28)29)12-6-11-19(27)23-14-20-24-21(25-31-20)15-7-5-8-16(22)13-15/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,23,27).
What are the key properties of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 523.41 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100670444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).