2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

C30H36ClN3O5S — CID 132633046

IUPAC2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O
InChIInChI=1S/C30H36ClN3O5S/c1-4-18-32-30(36)27(20-23-12-7-6-8-13-23)33(21-24-14-11-15-25(31)19-24)29(35)22-34(40(3,37)38)26-16-9-10-17-28(26)39-5-2/h6-17,19,27H,4-5,18,20-22H2,1-3H3,(H,32,36)
InChIKeyZYXBEBRGKMTORN-UHFFFAOYSA-N
MW586.15 g/mol
LogP4.67
Rot. Bonds14

About 2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132633046) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132633046
Molecular FormulaC30H36ClN3O5S
Molecular Weight586.15 g/mol
Exact Mass585.21
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O
InChIInChI=1S/C30H36ClN3O5S/c1-4-18-32-30(36)27(20-23-12-7-6-8-13-23)33(21-24-14-11-15-25(31)19-24)29(35)22-34(40(3,37)38)26-16-9-10-17-28(26)39-5-2/h6-17,19,27H,4-5,18,20-22H2,1-3H3,(H,32,36)
InChIKeyZYXBEBRGKMTORN-UHFFFAOYSA-N
XLogP4.67
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.15
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100621654
(2R)-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125066640
2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256350
2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133255650
2-[(3-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132634163
2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132628298
2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132633050
2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132645280
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100624536
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258765
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258759
(2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125082838

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 132633046) is 2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is ZYXBEBRGKMTORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-4-18-32-30(36)27(20-23-12-7-6-8-13-23)33(21-24-14-11-15-25(31)19-24)29(35)22-34(40(3,37)38)26-16-9-10-17-28(26)39-5-2/h6-17,19,27H,4-5,18,20-22H2,1-3H3,(H,32,36).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 586.15 g/mol, XLogP of 4.67, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132633046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).