2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

C33H33ClFN3O5S — CID 132641947

IUPAC2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H33ClFN3O5S/c1-3-36-33(40)30(20-24-10-6-4-7-11-24)37(22-25-14-16-26(35)17-15-25)32(39)23-38(27-18-19-31(43-2)29(34)21-27)44(41,42)28-12-8-5-9-13-28/h4-19,21,30H,3,20,22-23H2,1-2H3,(H,36,40)
InChIKeyIYRSXMQTRMYFNV-UHFFFAOYSA-N
MW638.16 g/mol
LogP5.46
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132641947) has the molecular formula C33H33ClFN3O5S and a molecular weight of 638.16 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132641947
Molecular FormulaC33H33ClFN3O5S
Molecular Weight638.16 g/mol
Exact Mass637.18
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H33ClFN3O5S/c1-3-36-33(40)30(20-24-10-6-4-7-11-24)37(22-25-14-16-26(35)17-15-25)32(39)23-38(27-18-19-31(43-2)29(34)21-27)44(41,42)28-12-8-5-9-13-28/h4-19,21,30H,3,20,22-23H2,1-2H3,(H,36,40)
InChIKeyIYRSXMQTRMYFNV-UHFFFAOYSA-N
XLogP5.46
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.16
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100654329
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132692142
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643955
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133263293
(2R)-N-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100655581
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132641957
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132641306
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132642482
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100690386
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132635882
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125081406
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200608

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (CID 132641947) is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is IYRSXMQTRMYFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN3O5S/c1-3-36-33(40)30(20-24-10-6-4-7-11-24)37(22-25-14-16-26(35)17-15-25)32(39)23-38(27-18-19-31(43-2)29(34)21-27)44(41,42)28-12-8-5-9-13-28/h4-19,21,30H,3,20,22-23H2,1-2H3,(H,36,40).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 638.16 g/mol, XLogP of 5.46, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132641947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).