2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

C28H31ClFN3O5S — CID 132631228

IUPAC2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C28H31ClFN3O5S/c1-4-31-28(35)25(16-20-8-6-5-7-9-20)32(18-21-10-13-23(30)14-11-21)27(34)19-33(39(3,36)37)24-17-22(29)12-15-26(24)38-2/h5-15,17,25H,4,16,18-19H2,1-3H3,(H,31,35)
InChIKeyOLFJTUJLLZAQNN-UHFFFAOYSA-N
MW576.09 g/mol
LogP4.03
Rot. Bonds12

About 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide

2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132631228) has the molecular formula C28H31ClFN3O5S and a molecular weight of 576.09 g/mol. Its IUPAC name is 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132631228
Molecular FormulaC28H31ClFN3O5S
Molecular Weight576.09 g/mol
Exact Mass575.17
IUPAC Name2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C28H31ClFN3O5S/c1-4-31-28(35)25(16-20-8-6-5-7-9-20)32(18-21-10-13-23(30)14-11-21)27(34)19-33(39(3,36)37)24-17-22(29)12-15-26(24)38-2/h5-15,17,25H,4,16,18-19H2,1-3H3,(H,31,35)
InChIKeyOLFJTUJLLZAQNN-UHFFFAOYSA-N
XLogP4.03
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.09
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-butyl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100656480
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132641957
N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133234301
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 132627802
2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152521
2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132628298
(2R)-N-butyl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100601595
(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125097900
2-[(4-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132635933
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100636602
(2R)-N-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100656559
(2S)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125111802

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (CID 132631228) is 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is OLFJTUJLLZAQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN3O5S/c1-4-31-28(35)25(16-20-8-6-5-7-9-20)32(18-21-10-13-23(30)14-11-21)27(34)19-33(39(3,36)37)24-17-22(29)12-15-26(24)38-2/h5-15,17,25H,4,16,18-19H2,1-3H3,(H,31,35).
What are the key properties of 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 576.09 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132631228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).