2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C23H30IN3O4S — CID 132743819

IUPAC2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C23H30IN3O4S/c1-17(2)14-25-23(29)18(3)26(15-19-8-6-5-7-9-19)22(28)16-27(32(4,30)31)21-12-10-20(24)11-13-21/h5-13,17-18H,14-16H2,1-4H3,(H,25,29)
InChIKeyGZOIZUYFYVLFOB-UHFFFAOYSA-N
MW571.48 g/mol
LogP3.25
Rot. Bonds10

About 2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132743819) has the molecular formula C23H30IN3O4S and a molecular weight of 571.48 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132743819
Molecular FormulaC23H30IN3O4S
Molecular Weight571.48 g/mol
Exact Mass571.10
IUPAC Name2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C23H30IN3O4S/c1-17(2)14-25-23(29)18(3)26(15-19-8-6-5-7-9-19)22(28)16-27(32(4,30)31)21-12-10-20(24)11-13-21/h5-13,17-18H,14-16H2,1-4H3,(H,25,29)
InChIKeyGZOIZUYFYVLFOB-UHFFFAOYSA-N
XLogP3.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.48
LogP ≤ 53.25
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

(2S)-2-[(4-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100733718
2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132720560
2-[benzyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132729328
(2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100519141
2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132727017
(2R)-2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100738454
2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132723259
2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132669333
(2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100539770
N-(2-methylpropyl)-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132719496
(2S)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100533077
2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 132715625

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 132743819) is 2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)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-(2-methylpropyl)propanamide?
The InChIKey is GZOIZUYFYVLFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30IN3O4S/c1-17(2)14-25-23(29)18(3)26(15-19-8-6-5-7-9-19)22(28)16-27(32(4,30)31)21-12-10-20(24)11-13-21/h5-13,17-18H,14-16H2,1-4H3,(H,25,29).
What are the key properties of 2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 571.48 g/mol, XLogP of 3.25, 10 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-(2-methylpropyl)propanamide is sourced from PubChem (CID 132743819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).