2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide

C31H39N3O5S — CID 132742242

IUPAC2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O5S/c1-4-6-22-32-31(36)29(5-2)33(23-21-25-13-9-7-10-14-25)30(35)24-34(26-17-19-27(39-3)20-18-26)40(37,38)28-15-11-8-12-16-28/h7-20,29H,4-6,21-24H2,1-3H3,(H,32,36)
InChIKeyPPMVOSDGFXGYMA-UHFFFAOYSA-N
MW565.74 g/mol
LogP4.66
Rot. Bonds15

About 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide

2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide (PubChem CID 132742242) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide
PubChem CID132742242
Molecular FormulaC31H39N3O5S
Molecular Weight565.74 g/mol
Exact Mass565.26
IUPAC Name2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O5S/c1-4-6-22-32-31(36)29(5-2)33(23-21-25-13-9-7-10-14-25)30(35)24-34(26-17-19-27(39-3)20-18-26)40(37,38)28-15-11-8-12-16-28/h7-20,29H,4-6,21-24H2,1-3H3,(H,32,36)
InChIKeyPPMVOSDGFXGYMA-UHFFFAOYSA-N
XLogP4.66
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100627951
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
CID 132738881
(2R)-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100631806
2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132690560
(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100632234
N-butyl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132749311
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132685741
(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511910
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132631576
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132743087
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
CID 132752758
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100627894

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide (CID 132742242) is 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide?
The InChIKey is PPMVOSDGFXGYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-4-6-22-32-31(36)29(5-2)33(23-21-25-13-9-7-10-14-25)30(35)24-34(26-17-19-27(39-3)20-18-26)40(37,38)28-15-11-8-12-16-28/h7-20,29H,4-6,21-24H2,1-3H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide?
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide has a molecular weight of 565.74 g/mol, XLogP of 4.66, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylbutanamide is sourced from PubChem (CID 132742242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).