N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-methylbenzamide

C27H27BrN4O4S — CID 100578422

IUPACN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-methylbenzamide
SMILESCc1cccc(C)c1N(Cc1ccc(C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1)S(C)(=O)=O
InChIInChI=1S/C27H27BrN4O4S/c1-18-7-5-8-19(2)25(18)32(37(4,34)35)16-20-11-13-21(14-12-20)27(33)31(3)17-24-29-26(30-36-24)22-9-6-10-23(28)15-22/h5-15H,16-17H2,1-4H3
InChIKeyYKHGAMSJRPTBPC-UHFFFAOYSA-N
MW583.51 g/mol
LogP5.35
Rot. Bonds8

About N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-methylbenzamide

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-methylbenzamide (PubChem CID 100578422) has the molecular formula C27H27BrN4O4S and a molecular weight of 583.51 g/mol. Its IUPAC name is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-methylbenzamide
PubChem CID100578422
Molecular FormulaC27H27BrN4O4S
Molecular Weight583.51 g/mol
Exact Mass582.09
IUPAC NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-methylbenzamide
SMILESCc1cccc(C)c1N(Cc1ccc(C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1)S(C)(=O)=O
InChIInChI=1S/C27H27BrN4O4S/c1-18-7-5-8-19(2)25(18)32(37(4,34)35)16-20-11-13-21(14-12-20)27(33)31(3)17-24-29-26(30-36-24)22-9-6-10-23(28)15-22/h5-15H,16-17H2,1-4H3
InChIKeyYKHGAMSJRPTBPC-UHFFFAOYSA-N
XLogP5.35
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.51
LogP ≤ 55.35
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]-4-chloro-N-methylbenzamide
CID 50874602
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-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide
CID 100588980
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100773618
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-chlorophenyl)-N-methylacetamide
CID 100596745
N,3,4-trimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 6462643
N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100706341
[4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate
CID 8894691
2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 132673739
N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100706328
N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8835651
4-methoxy-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 6461980

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-methylbenzamide?
The IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-methylbenzamide (CID 100578422) is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-methylbenzamide.
What is the SMILES notation for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-methylbenzamide?
The canonical SMILES for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-methylbenzamide is Cc1cccc(C)c1N(Cc1ccc(C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-methylbenzamide?
The InChIKey is YKHGAMSJRPTBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4O4S/c1-18-7-5-8-19(2)25(18)32(37(4,34)35)16-20-11-13-21(14-12-20)27(33)31(3)17-24-29-26(30-36-24)22-9-6-10-23(28)15-22/h5-15H,16-17H2,1-4H3.
What are the key properties of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-methylbenzamide?
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-methylbenzamide has a molecular weight of 583.51 g/mol, XLogP of 5.35, 8 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]-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-methylbenzamide is sourced from PubChem (CID 100578422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).