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

C21H22BrClN4O4S — CID 100765181

IUPACN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1c(Cl)cccc1N(CCCC(=O)NCc1nc(-c2cccc(Br)c2)no1)S(C)(=O)=O
InChIInChI=1S/C21H22BrClN4O4S/c1-14-17(23)8-4-9-18(14)27(32(2,29)30)11-5-10-19(28)24-13-20-25-21(26-31-20)15-6-3-7-16(22)12-15/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,24,28)
InChIKeyRZGZKSLOHYCPHX-UHFFFAOYSA-N
MW541.86 g/mol
LogP4.32
Rot. Bonds9

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

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 100765181) has the molecular formula C21H22BrClN4O4S and a molecular weight of 541.86 g/mol. Its IUPAC name is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide
PubChem CID100765181
Molecular FormulaC21H22BrClN4O4S
Molecular Weight541.86 g/mol
Exact Mass540.02
IUPAC NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide
SMILESCc1c(Cl)cccc1N(CCCC(=O)NCc1nc(-c2cccc(Br)c2)no1)S(C)(=O)=O
InChIInChI=1S/C21H22BrClN4O4S/c1-14-17(23)8-4-9-18(14)27(32(2,29)30)11-5-10-19(28)24-13-20-25-21(26-31-20)15-6-3-7-16(22)12-15/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,24,28)
InChIKeyRZGZKSLOHYCPHX-UHFFFAOYSA-N
XLogP4.32
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.86
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 100670444
N-(3-bromophenyl)-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 100771740
4-(2-methoxy-N-methylsulfonylanilino)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 100689993
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylsulfonylpropanamide
CID 110632229
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]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 100702576
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 125059758
methyl 3-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53287672
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 50874874
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide
CID 100588980
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-(3-chlorophenoxy)acetamide
CID 50875156

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide (CID 100765181) is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide is Cc1c(Cl)cccc1N(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-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is RZGZKSLOHYCPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClN4O4S/c1-14-17(23)8-4-9-18(14)27(32(2,29)30)11-5-10-19(28)24-13-20-25-21(26-31-20)15-6-3-7-16(22)12-15/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,24,28).
What are the key properties of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide?
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 541.86 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 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]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100765181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).