2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C35H38FN3O6S — CID 132643112

IUPAC2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H38FN3O6S/c1-4-21-37-35(41)31(22-26-13-7-5-8-14-26)38(24-27-15-11-12-18-30(27)36)34(40)25-39(46(42,43)29-16-9-6-10-17-29)28-19-20-32(44-2)33(23-28)45-3/h5-20,23,31H,4,21-22,24-25H2,1-3H3,(H,37,41)
InChIKeyJSIFFTVBGGMNMD-UHFFFAOYSA-N
MW647.77 g/mol
LogP5.20
Rot. Bonds15

About 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132643112) has the molecular formula C35H38FN3O6S and a molecular weight of 647.77 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132643112
Molecular FormulaC35H38FN3O6S
Molecular Weight647.77 g/mol
Exact Mass647.25
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H38FN3O6S/c1-4-21-37-35(41)31(22-26-13-7-5-8-14-26)38(24-27-15-11-12-18-30(27)36)34(40)25-39(46(42,43)29-16-9-6-10-17-29)28-19-20-32(44-2)33(23-28)45-3/h5-20,23,31H,4,21-22,24-25H2,1-3H3,(H,37,41)
InChIKeyJSIFFTVBGGMNMD-UHFFFAOYSA-N
XLogP5.20
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132644587
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645741
(2S)-N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100647982
(2R)-N-butyl-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100648484
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645044
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100643426
2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132644578
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100578085
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200608
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100592437
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125085946
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645879

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 132643112) is 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is JSIFFTVBGGMNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN3O6S/c1-4-21-37-35(41)31(22-26-13-7-5-8-14-26)38(24-27-15-11-12-18-30(27)36)34(40)25-39(46(42,43)29-16-9-6-10-17-29)28-19-20-32(44-2)33(23-28)45-3/h5-20,23,31H,4,21-22,24-25H2,1-3H3,(H,37,41).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 647.77 g/mol, XLogP of 5.20, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132643112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).