2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide

C24H32IN3O4S — CID 132747086

IUPAC2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C24H32IN3O4S/c1-6-21(23(30)26-24(2,3)4)27(16-18-10-8-7-9-11-18)22(29)17-28(33(5,31)32)20-14-12-19(25)13-15-20/h7-15,21H,6,16-17H2,1-5H3,(H,26,30)
InChIKeyGXYXPUUYCBFZPH-UHFFFAOYSA-N
MW585.51 g/mol
LogP3.78
Rot. Bonds9

About 2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide

2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide (PubChem CID 132747086) has the molecular formula C24H32IN3O4S and a molecular weight of 585.51 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
PubChem CID132747086
Molecular FormulaC24H32IN3O4S
Molecular Weight585.51 g/mol
Exact Mass585.12
IUPAC Name2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C24H32IN3O4S/c1-6-21(23(30)26-24(2,3)4)27(16-18-10-8-7-9-11-18)22(29)17-28(33(5,31)32)20-14-12-19(25)13-15-20/h7-15,21H,6,16-17H2,1-5H3,(H,26,30)
InChIKeyGXYXPUUYCBFZPH-UHFFFAOYSA-N
XLogP3.78
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132750851
(2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100539770
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133262739
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132758497
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132758323
N-tert-butyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132622045
2-[benzyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butylbutanamide
CID 132732923
N-tert-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132619650
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132738373
2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132723303
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125057410
N-tert-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132727142

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide (CID 132747086) is 2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide?
The InChIKey is GXYXPUUYCBFZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32IN3O4S/c1-6-21(23(30)26-24(2,3)4)27(16-18-10-8-7-9-11-18)22(29)17-28(33(5,31)32)20-14-12-19(25)13-15-20/h7-15,21H,6,16-17H2,1-5H3,(H,26,30).
What are the key properties of 2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide?
2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide has a molecular weight of 585.51 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132747086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).