2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide

C30H36FN3O5S2 — CID 132635897

IUPAC2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C30H36FN3O5S2/c1-5-19-32-30(36)22(3)33(20-23-9-7-8-10-28(23)31)29(35)21-34(24-11-13-25(14-12-24)39-6-2)41(37,38)27-17-15-26(40-4)16-18-27/h7-18,22H,5-6,19-21H2,1-4H3,(H,32,36)
InChIKeyRJKNSQROBPLOOX-UHFFFAOYSA-N
MW601.77 g/mol
LogP5.09
Rot. Bonds14

About 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide

2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132635897) has the molecular formula C30H36FN3O5S2 and a molecular weight of 601.77 g/mol. Its IUPAC name is 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132635897
Molecular FormulaC30H36FN3O5S2
Molecular Weight601.77 g/mol
Exact Mass601.21
IUPAC Name2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C30H36FN3O5S2/c1-5-19-32-30(36)22(3)33(20-23-9-7-8-10-28(23)31)29(35)21-34(24-11-13-25(14-12-24)39-6-2)41(37,38)27-17-15-26(40-4)16-18-27/h7-18,22H,5-6,19-21H2,1-4H3,(H,32,36)
InChIKeyRJKNSQROBPLOOX-UHFFFAOYSA-N
XLogP5.09
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-butyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100561248
2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132695114
(2R)-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 125052510
(2R)-N-cyclopentyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125095474
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132628458
(2R)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100561332
2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132695120
2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132628457
(2R)-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125083596
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125082230
2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132644760
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132695973

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide (CID 132635897) is 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is RJKNSQROBPLOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O5S2/c1-5-19-32-30(36)22(3)33(20-23-9-7-8-10-28(23)31)29(35)21-34(24-11-13-25(14-12-24)39-6-2)41(37,38)27-17-15-26(40-4)16-18-27/h7-18,22H,5-6,19-21H2,1-4H3,(H,32,36).
What are the key properties of 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide?
2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 601.77 g/mol, XLogP of 5.09, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132635897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).