2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide

C29H26IN3O4S — CID 126182722

IUPAC2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccccc1NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26IN3O4S/c1-21(22-10-4-2-5-11-22)31-29(35)26-14-8-9-15-27(26)32-28(34)20-33(24-18-16-23(30)17-19-24)38(36,37)25-12-6-3-7-13-25/h2-19,21H,20H2,1H3,(H,31,35)(H,32,34)/t21-/m1/s1
InChIKeyNNRFAOAMENSPAA-OAQYLSRUSA-N
MW639.52 g/mol
LogP5.62
Rot. Bonds9

About 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide

2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 126182722) has the molecular formula C29H26IN3O4S and a molecular weight of 639.52 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
PubChem CID126182722
Molecular FormulaC29H26IN3O4S
Molecular Weight639.52 g/mol
Exact Mass639.07
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccccc1NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26IN3O4S/c1-21(22-10-4-2-5-11-22)31-29(35)26-14-8-9-15-27(26)32-28(34)20-33(24-18-16-23(30)17-19-24)38(36,37)25-12-6-3-7-13-25/h2-19,21H,20H2,1H3,(H,31,35)(H,32,34)/t21-/m1/s1
InChIKeyNNRFAOAMENSPAA-OAQYLSRUSA-N
XLogP5.62
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.52
LogP ≤ 55.62
H-Bond Donors ≤ 52
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)-4-iodoanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 126185703
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126154147
2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methoxyanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 94855065
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126136076
2-[[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-(1-phenylethyl)benzamide
CID 17201173
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 982937
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 982939
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 126033185
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 124549969
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 2430647
2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 126144509
2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 126034892

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide (CID 126182722) is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide is C[C@@H](NC(=O)c1ccccc1NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
The InChIKey is NNRFAOAMENSPAA-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H26IN3O4S/c1-21(22-10-4-2-5-11-22)31-29(35)26-14-8-9-15-27(26)32-28(34)20-33(24-18-16-23(30)17-19-24)38(36,37)25-12-6-3-7-13-25/h2-19,21H,20H2,1H3,(H,31,35)(H,32,34)/t21-/m1/s1.
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 639.52 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 126182722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).