2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-methyl-3-phenylpropanamide

C29H34Cl2N4O4S — CID 132636531

IUPAC2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
InChIInChI=1S/C29H34Cl2N4O4S/c1-20-11-12-21(2)26(15-20)35(40(38,39)33(4)5)19-28(36)34(18-23-13-14-24(30)25(31)16-23)27(29(37)32-3)17-22-9-7-6-8-10-22/h6-16,27H,17-19H2,1-5H3,(H,32,37)
InChIKeyJVTFJVAAHURCJM-UHFFFAOYSA-N
MW605.59 g/mol
LogP4.61
Rot. Bonds11

About 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-methyl-3-phenylpropanamide

2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132636531) has the molecular formula C29H34Cl2N4O4S and a molecular weight of 605.59 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132636531
Molecular FormulaC29H34Cl2N4O4S
Molecular Weight605.59 g/mol
Exact Mass604.17
IUPAC Name2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
InChIInChI=1S/C29H34Cl2N4O4S/c1-20-11-12-21(2)26(15-20)35(40(38,39)33(4)5)19-28(36)34(18-23-13-14-24(30)25(31)16-23)27(29(37)32-3)17-22-9-7-6-8-10-22/h6-16,27H,17-19H2,1-5H3,(H,32,37)
InChIKeyJVTFJVAAHURCJM-UHFFFAOYSA-N
XLogP4.61
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100680360
2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)anilino]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132631454
(2S)-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100684645
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132632602
2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132643825
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100690748
(2R)-2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125069036
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125098355
(2S)-2-[benzyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100658634
2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132635116
2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132622313
2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132678155

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132636531) is 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is JVTFJVAAHURCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N4O4S/c1-20-11-12-21(2)26(15-20)35(40(38,39)33(4)5)19-28(36)34(18-23-13-14-24(30)25(31)16-23)27(29(37)32-3)17-22-9-7-6-8-10-22/h6-16,27H,17-19H2,1-5H3,(H,32,37).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-methyl-3-phenylpropanamide?
2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 605.59 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132636531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).