2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide

C30H36FN3O5S — CID 132743074

IUPAC2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36FN3O5S/c1-4-6-20-32-30(36)23(3)33(21-24-16-18-25(31)19-17-24)29(35)22-34(27-14-10-11-15-28(27)39-5-2)40(37,38)26-12-8-7-9-13-26/h7-19,23H,4-6,20-22H2,1-3H3,(H,32,36)
InChIKeySXYKEJXCWOKYNG-UHFFFAOYSA-N
MW569.70 g/mol
LogP4.75
Rot. Bonds14

About 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 132743074) has the molecular formula C30H36FN3O5S and a molecular weight of 569.70 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide
PubChem CID132743074
Molecular FormulaC30H36FN3O5S
Molecular Weight569.70 g/mol
Exact Mass569.24
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36FN3O5S/c1-4-6-20-32-30(36)23(3)33(21-24-16-18-25(31)19-17-24)29(35)22-34(27-14-10-11-15-28(27)39-5-2)40(37,38)26-12-8-7-9-13-26/h7-19,23H,4-6,20-22H2,1-3H3,(H,32,36)
InChIKeySXYKEJXCWOKYNG-UHFFFAOYSA-N
XLogP4.75
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 54.75
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

N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132750316
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132688727
N-butyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132755093
2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 132986761
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132687283
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125068036
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100504149
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide
CID 132738793
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132688042
N-butyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258078
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132690765
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100542528

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide (CID 132743074) is 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is SXYKEJXCWOKYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O5S/c1-4-6-20-32-30(36)23(3)33(21-24-16-18-25(31)19-17-24)29(35)22-34(27-14-10-11-15-28(27)39-5-2)40(37,38)26-12-8-7-9-13-26/h7-19,23H,4-6,20-22H2,1-3H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 569.70 g/mol, XLogP of 4.75, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132743074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).