2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide

C23H28BrCl2N3O4S — CID 132748781

IUPAC2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C23H28BrCl2N3O4S/c1-4-5-12-27-23(31)16(2)28(14-17-6-9-19(25)13-21(17)26)22(30)15-29(34(3,32)33)20-10-7-18(24)8-11-20/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,27,31)
InChIKeyONPNUTSVASFREE-UHFFFAOYSA-N
MW593.37 g/mol
LogP4.86
Rot. Bonds11

About 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide

2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 132748781) has the molecular formula C23H28BrCl2N3O4S and a molecular weight of 593.37 g/mol. Its IUPAC name is 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
PubChem CID132748781
Molecular FormulaC23H28BrCl2N3O4S
Molecular Weight593.37 g/mol
Exact Mass591.04
IUPAC Name2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C23H28BrCl2N3O4S/c1-4-5-12-27-23(31)16(2)28(14-17-6-9-19(25)13-21(17)26)22(30)15-29(34(3,32)33)20-10-7-18(24)8-11-20/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,27,31)
InChIKeyONPNUTSVASFREE-UHFFFAOYSA-N
XLogP4.86
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.37
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132740711
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132751841
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132740635
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100683504
N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132745273
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132759407
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100500779
2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132679950
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132698438
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132737173
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
CID 132740244
(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100575833

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide (CID 132748781) is 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is ONPNUTSVASFREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrCl2N3O4S/c1-4-5-12-27-23(31)16(2)28(14-17-6-9-19(25)13-21(17)26)22(30)15-29(34(3,32)33)20-10-7-18(24)8-11-20/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,27,31).
What are the key properties of 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide?
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 593.37 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132748781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).