2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide

C29H33FIN3O4S — CID 132758497

IUPAC2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33FIN3O4S/c1-5-26(28(36)32-29(2,3)4)33(19-21-11-13-22(30)14-12-21)27(35)20-34(24-17-15-23(31)16-18-24)39(37,38)25-9-7-6-8-10-25/h6-18,26H,5,19-20H2,1-4H3,(H,32,36)
InChIKeyCDVJDWAKZFJCDC-UHFFFAOYSA-N
MW665.57 g/mol
LogP5.35
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide

2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide (PubChem CID 132758497) has the molecular formula C29H33FIN3O4S and a molecular weight of 665.57 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide
PubChem CID132758497
Molecular FormulaC29H33FIN3O4S
Molecular Weight665.57 g/mol
Exact Mass665.12
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33FIN3O4S/c1-5-26(28(36)32-29(2,3)4)33(19-21-11-13-22(30)14-12-21)27(35)20-34(24-17-15-23(31)16-18-24)39(37,38)25-9-7-6-8-10-25/h6-18,26H,5,19-20H2,1-4H3,(H,32,36)
InChIKeyCDVJDWAKZFJCDC-UHFFFAOYSA-N
XLogP5.35
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 125062007
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132740442
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132750851
N-tert-butyl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132739467
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132738373
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132758323
2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
CID 132746440
2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylbutanamide
CID 132747086
(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125057000
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132739982
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132739446
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132732556

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide (CID 132758497) is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide?
The InChIKey is CDVJDWAKZFJCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FIN3O4S/c1-5-26(28(36)32-29(2,3)4)33(19-21-11-13-22(30)14-12-21)27(35)20-34(24-17-15-23(31)16-18-24)39(37,38)25-9-7-6-8-10-25/h6-18,26H,5,19-20H2,1-4H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide?
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide has a molecular weight of 665.57 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132758497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).