2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide

C26H27BrFN3O4S — CID 132631275

IUPAC2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27BrFN3O4S/c1-3-29-26(33)19(2)30(17-20-10-7-8-15-24(20)28)25(32)18-31(22-12-9-11-21(27)16-22)36(34,35)23-13-5-4-6-14-23/h4-16,19H,3,17-18H2,1-2H3,(H,29,33)
InChIKeyAWOONGQNVGRBGF-UHFFFAOYSA-N
MW576.49 g/mol
LogP4.34
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132631275) has the molecular formula C26H27BrFN3O4S and a molecular weight of 576.49 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
PubChem CID132631275
Molecular FormulaC26H27BrFN3O4S
Molecular Weight576.49 g/mol
Exact Mass575.09
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27BrFN3O4S/c1-3-29-26(33)19(2)30(17-20-10-7-8-15-24(20)28)25(32)18-31(22-12-9-11-21(27)16-22)36(34,35)23-13-5-4-6-14-23/h4-16,19H,3,17-18H2,1-2H3,(H,29,33)
InChIKeyAWOONGQNVGRBGF-UHFFFAOYSA-N
XLogP4.34
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132620847
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132621297
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132636401
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132622859
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132621466
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132697438
2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132631282
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125085999
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198559
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100719875
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133205128
N-ethyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 132613292

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide (CID 132631275) is 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide?
The InChIKey is AWOONGQNVGRBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrFN3O4S/c1-3-29-26(33)19(2)30(17-20-10-7-8-15-24(20)28)25(32)18-31(22-12-9-11-21(27)16-22)36(34,35)23-13-5-4-6-14-23/h4-16,19H,3,17-18H2,1-2H3,(H,29,33).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 576.49 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132631275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).