2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide

C21H24BrN3O4S — CID 2228984

IUPAC2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESCc1cc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C21H24BrN3O4S/c1-15-13-16(9-10-18(15)22)25(30(2,28)29)14-20(26)23-19-8-4-3-7-17(19)21(27)24-11-5-6-12-24/h3-4,7-10,13H,5-6,11-12,14H2,1-2H3,(H,23,26)
InChIKeyLONREUCKBURGIG-UHFFFAOYSA-N
MW494.41 g/mol
LogP3.40
Rot. Bonds6

About 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide

2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide (PubChem CID 2228984) has the molecular formula C21H24BrN3O4S and a molecular weight of 494.41 g/mol. Its IUPAC name is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
PubChem CID2228984
Molecular FormulaC21H24BrN3O4S
Molecular Weight494.41 g/mol
Exact Mass493.07
IUPAC Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
SMILESCc1cc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C21H24BrN3O4S/c1-15-13-16(9-10-18(15)22)25(30(2,28)29)14-20(26)23-19-8-4-3-7-17(19)21(27)24-11-5-6-12-24/h3-4,7-10,13H,5-6,11-12,14H2,1-2H3,(H,23,26)
InChIKeyLONREUCKBURGIG-UHFFFAOYSA-N
XLogP3.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 3542278
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 126035382
2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1076398
2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]-N-[2-(piperidine-1-carbonyl)phenyl]acetamide
CID 30276090
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 17052672
2-(4-methyl-N-methylsulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 989313
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 6500029
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 126319506
2-(2,3-dichloro-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1317655
N-[2-(azepane-1-carbonyl)phenyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 19061705
N-[2-(azepane-1-carbonyl)phenyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30276109
2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 126416060

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide (CID 2228984) is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide is Cc1cc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(C)(=O)=O)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
The InChIKey is LONREUCKBURGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O4S/c1-15-13-16(9-10-18(15)22)25(30(2,28)29)14-20(26)23-19-8-4-3-7-17(19)21(27)24-11-5-6-12-24/h3-4,7-10,13H,5-6,11-12,14H2,1-2H3,(H,23,26).
What are the key properties of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide?
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide has a molecular weight of 494.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 2228984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).