2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

C24H24BrN3O4S — CID 126118406

IUPAC2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C24H24BrN3O4S/c1-17(18-10-4-3-5-11-18)26-24(30)19-12-6-8-14-21(19)27-23(29)16-28(33(2,31)32)22-15-9-7-13-20(22)25/h3-15,17H,16H2,1-2H3,(H,26,30)(H,27,29)/t17-/m0/s1
InChIKeyKBZGHEZTVTYKFI-KRWDZBQOSA-N
MW530.44 g/mol
LogP4.34
Rot. Bonds8

About 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 126118406) has the molecular formula C24H24BrN3O4S and a molecular weight of 530.44 g/mol. Its IUPAC name is 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID126118406
Molecular FormulaC24H24BrN3O4S
Molecular Weight530.44 g/mol
Exact Mass529.07
IUPAC Name2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C24H24BrN3O4S/c1-17(18-10-4-3-5-11-18)26-24(30)19-12-6-8-14-21(19)27-23(29)16-28(33(2,31)32)22-15-9-7-13-20(22)25/h3-15,17H,16H2,1-2H3,(H,26,30)(H,27,29)/t17-/m0/s1
InChIKeyKBZGHEZTVTYKFI-KRWDZBQOSA-N
XLogP4.34
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.44
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 1317350
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126132729
2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126132732
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126125465
2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126126843
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126136076
2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide
CID 17201173
2-(2-bromo-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 28633697
2-[[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126128608
2-(2-bromo-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 2209148
N-[(2S)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]benzamide
CID 126118433
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 2430647

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (CID 126118406) is 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is C[C@H](NC(=O)c1ccccc1NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is KBZGHEZTVTYKFI-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24BrN3O4S/c1-17(18-10-4-3-5-11-18)26-24(30)19-12-6-8-14-21(19)27-23(29)16-28(33(2,31)32)22-15-9-7-13-20(22)25/h3-15,17H,16H2,1-2H3,(H,26,30)(H,27,29)/t17-/m0/s1.
What are the key properties of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 530.44 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 126118406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).