2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide

C25H26IN3O4S — CID 126185703

IUPAC2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
SMILESCC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26IN3O4S/c1-3-18(2)27-25(31)22-11-7-8-12-23(22)28-24(30)17-29(20-15-13-19(26)14-16-20)34(32,33)21-9-5-4-6-10-21/h4-16,18H,3,17H2,1-2H3,(H,27,31)(H,28,30)/t18-/m0/s1
InChIKeyNJOSPJMCZBDZCA-SFHVURJKSA-N
MW591.47 g/mol
LogP4.65
Rot. Bonds9

About 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide

2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide (PubChem CID 126185703) has the molecular formula C25H26IN3O4S and a molecular weight of 591.47 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
PubChem CID126185703
Molecular FormulaC25H26IN3O4S
Molecular Weight591.47 g/mol
Exact Mass591.07
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
SMILESCC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26IN3O4S/c1-3-18(2)27-25(31)22-11-7-8-12-23(22)28-24(30)17-29(20-15-13-19(26)14-16-20)34(32,33)21-9-5-4-6-10-21/h4-16,18H,3,17H2,1-2H3,(H,27,31)(H,28,30)/t18-/m0/s1
InChIKeyNJOSPJMCZBDZCA-SFHVURJKSA-N
XLogP4.65
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.47
LogP ≤ 54.65
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-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-iodoanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126182722
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 1296650
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 1317743
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 1317744
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 126033185
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 1210649
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 126128084
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 126414906
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(2-ethylphenyl)acetamide
CID 126123586
2-[[2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 126118710

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide (CID 126185703) is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide is CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide?
The InChIKey is NJOSPJMCZBDZCA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26IN3O4S/c1-3-18(2)27-25(31)22-11-7-8-12-23(22)28-24(30)17-29(20-15-13-19(26)14-16-20)34(32,33)21-9-5-4-6-10-21/h4-16,18H,3,17H2,1-2H3,(H,27,31)(H,28,30)/t18-/m0/s1.
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide?
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide has a molecular weight of 591.47 g/mol, XLogP of 4.65, 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-[(2S)-butan-2-yl]benzamide is sourced from PubChem (CID 126185703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).