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

C31H39N3O5S2 — CID 132695114

IUPAC2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C31H39N3O5S2/c1-6-20-32-31(36)24(4)33(21-25-11-9-8-10-23(25)3)30(35)22-34(26-12-14-27(15-13-26)39-7-2)41(37,38)29-18-16-28(40-5)17-19-29/h8-19,24H,6-7,20-22H2,1-5H3,(H,32,36)
InChIKeyYDFWTVAXILHDBN-UHFFFAOYSA-N
MW597.80 g/mol
LogP5.25
Rot. Bonds14

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

2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132695114) has the molecular formula C31H39N3O5S2 and a molecular weight of 597.80 g/mol. Its IUPAC name is 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
PubChem CID132695114
Molecular FormulaC31H39N3O5S2
Molecular Weight597.80 g/mol
Exact Mass597.23
IUPAC Name2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C31H39N3O5S2/c1-6-20-32-31(36)24(4)33(21-25-11-9-8-10-23(25)3)30(35)22-34(26-12-14-27(15-13-26)39-7-2)41(37,38)29-18-16-28(40-5)17-19-29/h8-19,24H,6-7,20-22H2,1-5H3,(H,32,36)
InChIKeyYDFWTVAXILHDBN-UHFFFAOYSA-N
XLogP5.25
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132635897
(2R)-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 125043618
2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132695120
(2R)-N-butyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100561248
N-ethyl-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132688609
2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133232664
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100547329
(2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100545015
(2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100546479
(2R)-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 125052510
(2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100564311
(2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 125043614

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide (CID 132695114) is 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccccc1C)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-methylphenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is YDFWTVAXILHDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5S2/c1-6-20-32-31(36)24(4)33(21-25-11-9-8-10-23(25)3)30(35)22-34(26-12-14-27(15-13-26)39-7-2)41(37,38)29-18-16-28(40-5)17-19-29/h8-19,24H,6-7,20-22H2,1-5H3,(H,32,36).
What are the key properties of 2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide?
2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 597.80 g/mol, XLogP of 5.25, 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-methylphenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132695114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).