(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propylpropanamide

C25H34Cl2N4O4S — CID 100514453

IUPAC(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
InChIInChI=1S/C25H34Cl2N4O4S/c1-7-13-28-25(33)19(4)30(15-20-21(26)9-8-10-22(20)27)24(32)16-31(36(34,35)29(5)6)23-14-17(2)11-12-18(23)3/h8-12,14,19H,7,13,15-16H2,1-6H3,(H,28,33)/t19-/m1/s1
InChIKeyJKBDWHCAGZRKIV-LJQANCHMSA-N
MW557.54 g/mol
LogP4.17
Rot. Bonds11

About (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propylpropanamide

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propylpropanamide (PubChem CID 100514453) has the molecular formula C25H34Cl2N4O4S and a molecular weight of 557.54 g/mol. Its IUPAC name is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propylpropanamide
PubChem CID100514453
Molecular FormulaC25H34Cl2N4O4S
Molecular Weight557.54 g/mol
Exact Mass556.17
IUPAC Name(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
InChIInChI=1S/C25H34Cl2N4O4S/c1-7-13-28-25(33)19(4)30(15-20-21(26)9-8-10-22(20)27)24(32)16-31(36(34,35)29(5)6)23-14-17(2)11-12-18(23)3/h8-12,14,19H,7,13,15-16H2,1-6H3,(H,28,33)/t19-/m1/s1
InChIKeyJKBDWHCAGZRKIV-LJQANCHMSA-N
XLogP4.17
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide
CID 132735363
2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propan-2-ylbutanamide
CID 132743830
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125045824
(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide
CID 100586565
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100593562
(2S)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100511899
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide
CID 125090231
2-[[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132730042
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132692434
2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132684463
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100513918
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100511524

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propylpropanamide?
The IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propylpropanamide (CID 100514453) is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C.
What is the InChIKey of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propylpropanamide?
The InChIKey is JKBDWHCAGZRKIV-LJQANCHMSA-N. The full InChI is InChI=1S/C25H34Cl2N4O4S/c1-7-13-28-25(33)19(4)30(15-20-21(26)9-8-10-22(20)27)24(32)16-31(36(34,35)29(5)6)23-14-17(2)11-12-18(23)3/h8-12,14,19H,7,13,15-16H2,1-6H3,(H,28,33)/t19-/m1/s1.
What are the key properties of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propylpropanamide?
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propylpropanamide has a molecular weight of 557.54 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100514453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).