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

C29H33ClIN3O4S — CID 132759118

IUPAC2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33ClIN3O4S/c1-3-5-19-32-29(36)27(4-2)33(20-22-11-13-23(30)14-12-22)28(35)21-34(25-17-15-24(31)16-18-25)39(37,38)26-9-7-6-8-10-26/h6-18,27H,3-5,19-21H2,1-2H3,(H,32,36)
InChIKeyGBKWADWPYHBLEK-UHFFFAOYSA-N
MW682.02 g/mol
LogP5.86
Rot. Bonds13

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

2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132759118) has the molecular formula C29H33ClIN3O4S and a molecular weight of 682.02 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylbutanamide
PubChem CID132759118
Molecular FormulaC29H33ClIN3O4S
Molecular Weight682.02 g/mol
Exact Mass681.09
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33ClIN3O4S/c1-3-5-19-32-29(36)27(4-2)33(20-22-11-13-23(30)14-12-22)28(35)21-34(25-17-15-24(31)16-18-25)39(37,38)26-9-7-6-8-10-26/h6-18,27H,3-5,19-21H2,1-2H3,(H,32,36)
InChIKeyGBKWADWPYHBLEK-UHFFFAOYSA-N
XLogP5.86
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.02
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-benzylamino]-N-butylbutanamide
CID 132739893
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132739954
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133231590
(2R)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100702989
(2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125083315
2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132743282
N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 132751394
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132736432
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100577888
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100599412
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132739845
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133231445

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylbutanamide (CID 132759118) is 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylbutanamide?
The InChIKey is GBKWADWPYHBLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClIN3O4S/c1-3-5-19-32-29(36)27(4-2)33(20-22-11-13-23(30)14-12-22)28(35)21-34(25-17-15-24(31)16-18-25)39(37,38)26-9-7-6-8-10-26/h6-18,27H,3-5,19-21H2,1-2H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylbutanamide?
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylbutanamide has a molecular weight of 682.02 g/mol, XLogP of 5.86, 13 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-chlorophenyl)methyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132759118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).