2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide

C24H32BrN3O4S — CID 132735794

IUPAC2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C24H32BrN3O4S/c1-5-18(3)26-24(30)22(6-2)27(16-19-10-8-7-9-11-19)23(29)17-28(33(4,31)32)21-14-12-20(25)13-15-21/h7-15,18,22H,5-6,16-17H2,1-4H3,(H,26,30)
InChIKeyODXYQWFTXCRKCF-UHFFFAOYSA-N
MW538.51 g/mol
LogP3.94
Rot. Bonds11

About 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide

2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide (PubChem CID 132735794) has the molecular formula C24H32BrN3O4S and a molecular weight of 538.51 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide
PubChem CID132735794
Molecular FormulaC24H32BrN3O4S
Molecular Weight538.51 g/mol
Exact Mass537.13
IUPAC Name2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C24H32BrN3O4S/c1-5-18(3)26-24(30)22(6-2)27(16-19-10-8-7-9-11-19)23(29)17-28(33(4,31)32)21-14-12-20(25)13-15-21/h7-15,18,22H,5-6,16-17H2,1-4H3,(H,26,30)
InChIKeyODXYQWFTXCRKCF-UHFFFAOYSA-N
XLogP3.94
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100646467
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108415
2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259059
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132679538
(2R)-2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100538820
(2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100645039
2-[benzyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide
CID 132986454
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125097594
(2R)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100647818
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125107419
2-[(4-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259062
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133220927

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide?
The IUPAC name of 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide (CID 132735794) is 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide is CCC(C)NC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide?
The InChIKey is ODXYQWFTXCRKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN3O4S/c1-5-18(3)26-24(30)22(6-2)27(16-19-10-8-7-9-11-19)23(29)17-28(33(4,31)32)21-14-12-20(25)13-15-21/h7-15,18,22H,5-6,16-17H2,1-4H3,(H,26,30).
What are the key properties of 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide?
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide has a molecular weight of 538.51 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide is sourced from PubChem (CID 132735794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).