2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide

C28H32IN3O4S — CID 132697734

IUPAC2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32IN3O4S/c1-3-26(28(34)30-4-2)31(20-19-22-11-7-5-8-12-22)27(33)21-32(24-17-15-23(29)16-18-24)37(35,36)25-13-9-6-10-14-25/h5-18,26H,3-4,19-21H2,1-2H3,(H,30,34)
InChIKeyGYZSHDOBECGEAI-UHFFFAOYSA-N
MW633.55 g/mol
LogP4.47
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide

2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide (PubChem CID 132697734) has the molecular formula C28H32IN3O4S and a molecular weight of 633.55 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
PubChem CID132697734
Molecular FormulaC28H32IN3O4S
Molecular Weight633.55 g/mol
Exact Mass633.12
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32IN3O4S/c1-3-26(28(34)30-4-2)31(20-19-22-11-7-5-8-12-22)27(33)21-32(24-17-15-23(29)16-18-24)37(35,36)25-13-9-6-10-14-25/h5-18,26H,3-4,19-21H2,1-2H3,(H,30,34)
InChIKeyGYZSHDOBECGEAI-UHFFFAOYSA-N
XLogP4.47
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.55
LogP ≤ 54.47
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

2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132692268
(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100533324
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 125065966
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132698377
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100627594
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132697549
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132691166
(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100628978
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100627951
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132944695
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132755056
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125071085

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide (CID 132697734) is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
The InChIKey is GYZSHDOBECGEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32IN3O4S/c1-3-26(28(34)30-4-2)31(20-19-22-11-7-5-8-12-22)27(33)21-32(24-17-15-23(29)16-18-24)37(35,36)25-13-9-6-10-14-25/h5-18,26H,3-4,19-21H2,1-2H3,(H,30,34).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide has a molecular weight of 633.55 g/mol, XLogP of 4.47, 12 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]-(2-phenylethyl)amino]-N-ethylbutanamide is sourced from PubChem (CID 132697734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).