2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide

C24H32BrN3O4S — CID 132735759

IUPAC2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C24H32BrN3O4S/c1-17-9-7-10-19(13-17)15-27(18(2)23(30)26-24(3,4)5)22(29)16-28(33(6,31)32)21-12-8-11-20(25)14-21/h7-14,18H,15-16H2,1-6H3,(H,26,30)
InChIKeyXCVHRHZFIFTQEW-UHFFFAOYSA-N
MW538.51 g/mol
LogP3.86
Rot. Bonds8

About 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide

2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 132735759) has the molecular formula C24H32BrN3O4S and a molecular weight of 538.51 g/mol. Its IUPAC name is 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID132735759
Molecular FormulaC24H32BrN3O4S
Molecular Weight538.51 g/mol
Exact Mass537.13
IUPAC Name2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)C(C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C24H32BrN3O4S/c1-17-9-7-10-19(13-17)15-27(18(2)23(30)26-24(3,4)5)22(29)16-28(33(6,31)32)21-12-8-11-20(25)14-21/h7-14,18H,15-16H2,1-6H3,(H,26,30)
InChIKeyXCVHRHZFIFTQEW-UHFFFAOYSA-N
XLogP3.86
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125104885
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145897
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145881
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132683779
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125100009
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132735757
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125101907
(2R)-N-tert-butyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125084795
2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145945
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125052825
N-tert-butyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132985689
N-tert-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132986604

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide (CID 132735759) is 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide is Cc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)C(C)C(=O)NC(C)(C)C)c1.
What is the InChIKey of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is XCVHRHZFIFTQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN3O4S/c1-17-9-7-10-19(13-17)15-27(18(2)23(30)26-24(3,4)5)22(29)16-28(33(6,31)32)21-12-8-11-20(25)14-21/h7-14,18H,15-16H2,1-6H3,(H,26,30).
What are the key properties of 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide?
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 538.51 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 132735759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).