2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C35H38FN3O6S — CID 132643115

IUPAC2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C35H38FN3O6S/c1-24-17-25(2)19-29(18-24)39(46(42,43)30-15-16-32(44-4)33(21-30)45-5)23-34(40)38(22-27-11-13-28(36)14-12-27)31(35(41)37-3)20-26-9-7-6-8-10-26/h6-19,21,31H,20,22-23H2,1-5H3,(H,37,41)
InChIKeyGJUCIJQYKPDCCJ-UHFFFAOYSA-N
MW647.77 g/mol
LogP5.04
Rot. Bonds13

About 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132643115) has the molecular formula C35H38FN3O6S and a molecular weight of 647.77 g/mol. Its IUPAC name is 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132643115
Molecular FormulaC35H38FN3O6S
Molecular Weight647.77 g/mol
Exact Mass647.25
IUPAC Name2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C35H38FN3O6S/c1-24-17-25(2)19-29(18-24)39(46(42,43)30-15-16-32(44-4)33(21-30)45-5)23-34(40)38(22-27-11-13-28(36)14-12-27)31(35(41)37-3)20-26-9-7-6-8-10-26/h6-19,21,31H,20,22-23H2,1-5H3,(H,37,41)
InChIKeyGJUCIJQYKPDCCJ-UHFFFAOYSA-N
XLogP5.04
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100659928
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125085839
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132638288
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132638280
2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132644802
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100704087
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132642582
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257091
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132641306
2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132645892
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092914
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645741

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132643115) is 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is GJUCIJQYKPDCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN3O6S/c1-24-17-25(2)19-29(18-24)39(46(42,43)30-15-16-32(44-4)33(21-30)45-5)23-34(40)38(22-27-11-13-28(36)14-12-27)31(35(41)37-3)20-26-9-7-6-8-10-26/h6-19,21,31H,20,22-23H2,1-5H3,(H,37,41).
What are the key properties of 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 647.77 g/mol, XLogP of 5.04, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132643115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).