(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide

C28H32BrN3O5S — CID 125066742

IUPAC(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H32BrN3O5S/c1-4-37-25-14-12-24(13-15-25)32(38(35,36)26-16-10-23(29)11-17-26)20-27(33)31(21(2)28(34)30-3)19-18-22-8-6-5-7-9-22/h5-17,21H,4,18-20H2,1-3H3,(H,30,34)/t21-/m1/s1
InChIKeyQWEYMWPMSBLIJD-OAQYLSRUSA-N
MW602.55 g/mol
LogP4.25
Rot. Bonds12

About (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide

(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide (PubChem CID 125066742) has the molecular formula C28H32BrN3O5S and a molecular weight of 602.55 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
PubChem CID125066742
Molecular FormulaC28H32BrN3O5S
Molecular Weight602.55 g/mol
Exact Mass601.12
IUPAC Name(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C28H32BrN3O5S/c1-4-37-25-14-12-24(13-15-25)32(38(35,36)26-16-10-23(29)11-17-26)20-27(33)31(21(2)28(34)30-3)19-18-22-8-6-5-7-9-22/h5-17,21H,4,18-20H2,1-3H3,(H,30,34)/t21-/m1/s1
InChIKeyQWEYMWPMSBLIJD-OAQYLSRUSA-N
XLogP4.25
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide with MolForge

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Related Compounds

2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132685721
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 125066453
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
CID 132756967
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132697549
(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide
CID 125079559
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132681407
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100632302
(2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532996
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132688109
(2R)-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125051123
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132683607
N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132742194

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide (CID 125066742) is (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide is CCOc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
The InChIKey is QWEYMWPMSBLIJD-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H32BrN3O5S/c1-4-37-25-14-12-24(13-15-25)32(38(35,36)26-16-10-23(29)11-17-26)20-27(33)31(21(2)28(34)30-3)19-18-22-8-6-5-7-9-22/h5-17,21H,4,18-20H2,1-3H3,(H,30,34)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide?
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide has a molecular weight of 602.55 g/mol, XLogP of 4.25, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide is sourced from PubChem (CID 125066742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).