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

C30H36Cl2N4O4S — CID 133173775

IUPAC2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIInChI=1S/C30H36Cl2N4O4S/c1-22(2)19-33-30(38)28(17-23-11-7-5-8-12-23)35(20-24-15-16-25(31)18-27(24)32)29(37)21-36(41(39,40)34(3)4)26-13-9-6-10-14-26/h5-16,18,22,28H,17,19-21H2,1-4H3,(H,33,38)
InChIKeyYZKMWSKBXISFNI-UHFFFAOYSA-N
MW619.62 g/mol
LogP5.02
Rot. Bonds13

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

2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133173775) has the molecular formula C30H36Cl2N4O4S and a molecular weight of 619.62 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133173775
Molecular FormulaC30H36Cl2N4O4S
Molecular Weight619.62 g/mol
Exact Mass618.18
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C
InChIInChI=1S/C30H36Cl2N4O4S/c1-22(2)19-33-30(38)28(17-23-11-7-5-8-12-23)35(20-24-15-16-25(31)18-27(24)32)29(37)21-36(41(39,40)34(3)4)26-13-9-6-10-14-26/h5-16,18,22,28H,17,19-21H2,1-4H3,(H,33,38)
InChIKeyYZKMWSKBXISFNI-UHFFFAOYSA-N
XLogP5.02
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.62
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173676
2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173773
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125077987
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125086938
2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173767
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125084971
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125081254
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125081288
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-propylbutanamide
CID 100587436
2-[(2,4-dichlorophenyl)methyl-propanoylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173889
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173635
2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173717

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133173775) is 2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)N(C)C.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is YZKMWSKBXISFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N4O4S/c1-22(2)19-33-30(38)28(17-23-11-7-5-8-12-23)35(20-24-15-16-25(31)18-27(24)32)29(37)21-36(41(39,40)34(3)4)26-13-9-6-10-14-26/h5-16,18,22,28H,17,19-21H2,1-4H3,(H,33,38).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 619.62 g/mol, XLogP of 5.02, 13 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-(dimethylsulfamoyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133173775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).