2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide

C29H34BrN3O4S — CID 132635744

IUPAC2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O
InChIInChI=1S/C29H34BrN3O4S/c1-4-24-13-9-10-14-26(24)33(38(3,36)37)21-28(34)32(20-23-15-17-25(30)18-16-23)27(29(35)31-5-2)19-22-11-7-6-8-12-22/h6-18,27H,4-5,19-21H2,1-3H3,(H,31,35)
InChIKeyZVKRDPJLTKKEQI-UHFFFAOYSA-N
MW600.58 g/mol
LogP4.55
Rot. Bonds12

About 2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132635744) has the molecular formula C29H34BrN3O4S and a molecular weight of 600.58 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132635744
Molecular FormulaC29H34BrN3O4S
Molecular Weight600.58 g/mol
Exact Mass599.15
IUPAC Name2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O
InChIInChI=1S/C29H34BrN3O4S/c1-4-24-13-9-10-14-26(24)33(38(3,36)37)21-28(34)32(20-23-15-17-25(30)18-16-23)27(29(35)31-5-2)19-22-11-7-6-8-12-22/h6-18,27H,4-5,19-21H2,1-3H3,(H,31,35)
InChIKeyZVKRDPJLTKKEQI-UHFFFAOYSA-N
XLogP4.55
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.58
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132638181
2-[(4-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132639613
2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253239
N-ethyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 132624563
2-[(4-bromophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132635741
2-[(4-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132639390
2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132624514
(2S)-2-[(4-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100674525
(2R)-2-[(3-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100665998
(2R)-2-[benzyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125112354
2-[benzyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226849
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643599

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132635744) is 2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is ZVKRDPJLTKKEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN3O4S/c1-4-24-13-9-10-14-26(24)33(38(3,36)37)21-28(34)32(20-23-15-17-25(30)18-16-23)27(29(35)31-5-2)19-22-11-7-6-8-12-22/h6-18,27H,4-5,19-21H2,1-3H3,(H,31,35).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 600.58 g/mol, XLogP of 4.55, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132635744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).