2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide

C26H27BrFN3O4S — CID 132631282

IUPAC2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H27BrFN3O4S/c1-3-29-26(33)19(2)30(17-20-8-7-9-21(27)16-20)25(32)18-31(23-10-5-4-6-11-23)36(34,35)24-14-12-22(28)13-15-24/h4-16,19H,3,17-18H2,1-2H3,(H,29,33)
InChIKeyCFEJHDWJMXMEHT-UHFFFAOYSA-N
MW576.49 g/mol
LogP4.34
Rot. Bonds10

About 2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide

2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide (PubChem CID 132631282) has the molecular formula C26H27BrFN3O4S and a molecular weight of 576.49 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
PubChem CID132631282
Molecular FormulaC26H27BrFN3O4S
Molecular Weight576.49 g/mol
Exact Mass575.09
IUPAC Name2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H27BrFN3O4S/c1-3-29-26(33)19(2)30(17-20-8-7-9-21(27)16-20)25(32)18-31(23-10-5-4-6-11-23)36(34,35)24-14-12-22(28)13-15-24/h4-16,19H,3,17-18H2,1-2H3,(H,29,33)
InChIKeyCFEJHDWJMXMEHT-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

(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125107537
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132682330
2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-ethylpropanamide
CID 132641707
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100565778
(2S)-2-[(3-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100569482
2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132684944
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132693719
2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211419
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643701
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132631275
2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132686432
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125073559

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide (CID 132631282) is 2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide?
The InChIKey is CFEJHDWJMXMEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrFN3O4S/c1-3-29-26(33)19(2)30(17-20-8-7-9-21(27)16-20)25(32)18-31(23-10-5-4-6-11-23)36(34,35)24-14-12-22(28)13-15-24/h4-16,19H,3,17-18H2,1-2H3,(H,29,33).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide?
2-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]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-[(3-bromophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132631282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).