2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C29H33Cl2N3O4S — CID 133173676

IUPAC2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C29H33Cl2N3O4S/c1-21(2)18-32-29(36)27(16-22-10-6-4-7-11-22)33(19-23-14-15-24(30)17-26(23)31)28(35)20-34(39(3,37)38)25-12-8-5-9-13-25/h4-15,17,21,27H,16,18-20H2,1-3H3,(H,32,36)
InChIKeyWAEIJQPTEQCAGT-UHFFFAOYSA-N
MW590.57 g/mol
LogP5.17
Rot. Bonds12

About 2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133173676) has the molecular formula C29H33Cl2N3O4S and a molecular weight of 590.57 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133173676
Molecular FormulaC29H33Cl2N3O4S
Molecular Weight590.57 g/mol
Exact Mass589.16
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C29H33Cl2N3O4S/c1-21(2)18-32-29(36)27(16-22-10-6-4-7-11-22)33(19-23-14-15-24(30)17-26(23)31)28(35)20-34(39(3,37)38)25-12-8-5-9-13-25/h4-15,17,21,27H,16,18-20H2,1-3H3,(H,32,36)
InChIKeyWAEIJQPTEQCAGT-UHFFFAOYSA-N
XLogP5.17
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125086938
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125077987
2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173767
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125081288
2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173775
2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173717
2-[(2,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173785
2-[(2,4-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173678
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173773
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132635012
N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133206770
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125084971

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133173676) is 2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is WAEIJQPTEQCAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-21(2)18-32-29(36)27(16-22-10-6-4-7-11-22)33(19-23-14-15-24(30)17-26(23)31)28(35)20-34(39(3,37)38)25-12-8-5-9-13-25/h4-15,17,21,27H,16,18-20H2,1-3H3,(H,32,36).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 590.57 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133173676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).