2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide

C27H28Cl3N3O4S — CID 132635039

IUPAC2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C27H28Cl3N3O4S/c1-3-31-27(35)25(15-19-8-5-4-6-9-19)32(17-20-10-7-11-21(28)14-20)26(34)18-33(38(2,36)37)24-16-22(29)12-13-23(24)30/h4-14,16,25H,3,15,17-18H2,1-2H3,(H,31,35)
InChIKeyWWZXAVDAOFBGPG-UHFFFAOYSA-N
MW596.96 g/mol
LogP5.19
Rot. Bonds11

About 2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132635039) has the molecular formula C27H28Cl3N3O4S and a molecular weight of 596.96 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132635039
Molecular FormulaC27H28Cl3N3O4S
Molecular Weight596.96 g/mol
Exact Mass595.09
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C27H28Cl3N3O4S/c1-3-31-27(35)25(15-19-8-5-4-6-9-19)32(17-20-10-7-11-21(28)14-20)26(34)18-33(38(2,36)37)24-16-22(29)12-13-23(24)30/h4-14,16,25H,3,15,17-18H2,1-2H3,(H,31,35)
InChIKeyWWZXAVDAOFBGPG-UHFFFAOYSA-N
XLogP5.19
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.96
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132631400
2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132628298
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100624536
2-[benzyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226908
2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172055
2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132636825
2-[(3-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132632517
(2R)-N-butyl-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100622630
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133233667
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide
CID 100626225
2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132631741
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258782

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132635039) is 2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is WWZXAVDAOFBGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl3N3O4S/c1-3-31-27(35)25(15-19-8-5-4-6-9-19)32(17-20-10-7-11-21(28)14-20)26(34)18-33(38(2,36)37)24-16-22(29)12-13-23(24)30/h4-14,16,25H,3,15,17-18H2,1-2H3,(H,31,35).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide?
2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 596.96 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132635039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).