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

C28H32BrN3O5S — CID 132635978

IUPAC2-[(3-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C28H32BrN3O5S/c1-4-30-28(34)26(17-21-10-6-5-7-11-21)31(19-22-12-8-13-23(29)16-22)27(33)20-32(38(3,35)36)24-14-9-15-25(18-24)37-2/h5-16,18,26H,4,17,19-20H2,1-3H3,(H,30,34)
InChIKeyOCNPCJNSCJORND-UHFFFAOYSA-N
MW602.55 g/mol
LogP4.00
Rot. Bonds12

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

2-[(3-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132635978) has the molecular formula C28H32BrN3O5S and a molecular weight of 602.55 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132635978
Molecular FormulaC28H32BrN3O5S
Molecular Weight602.55 g/mol
Exact Mass601.12
IUPAC Name2-[(3-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C28H32BrN3O5S/c1-4-30-28(34)26(17-21-10-6-5-7-11-21)31(19-22-12-8-13-23(29)16-22)27(33)20-32(38(3,35)36)24-14-9-15-25(18-24)37-2/h5-16,18,26H,4,17,19-20H2,1-3H3,(H,30,34)
InChIKeyOCNPCJNSCJORND-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100520307
(2S)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100674659
N-ethyl-2-[(3-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 132624858
2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152510
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100664143
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261390
(2S)-2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100658928
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132644852
N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 133206271
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100670816
N-butyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153194
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100606797

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132635978) is 2-[(3-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(OC)c1)S(C)(=O)=O.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is OCNPCJNSCJORND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN3O5S/c1-4-30-28(34)26(17-21-10-6-5-7-11-21)31(19-22-12-8-13-23(29)16-22)27(33)20-32(38(3,35)36)24-14-9-15-25(18-24)37-2/h5-16,18,26H,4,17,19-20H2,1-3H3,(H,30,34).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 602.55 g/mol, XLogP of 4.00, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132635978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).