2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide

C25H33Cl2N3O4S — CID 132686790

IUPAC2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O4S/c1-4-16-28-25(32)23(5-2)29(18-19-9-6-7-10-22(19)27)24(31)11-8-17-30(35(3,33)34)21-14-12-20(26)13-15-21/h6-7,9-10,12-15,23H,4-5,8,11,16-18H2,1-3H3,(H,28,32)
InChIKeyHRLMSDZSPPKOOJ-UHFFFAOYSA-N
MW542.53 g/mol
LogP4.87
Rot. Bonds13

About 2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide

2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132686790) has the molecular formula C25H33Cl2N3O4S and a molecular weight of 542.53 g/mol. Its IUPAC name is 2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
PubChem CID132686790
Molecular FormulaC25H33Cl2N3O4S
Molecular Weight542.53 g/mol
Exact Mass541.16
IUPAC Name2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O4S/c1-4-16-28-25(32)23(5-2)29(18-19-9-6-7-10-22(19)27)24(31)11-8-17-30(35(3,33)34)21-14-12-20(26)13-15-21/h6-7,9-10,12-15,23H,4-5,8,11,16-18H2,1-3H3,(H,28,32)
InChIKeyHRLMSDZSPPKOOJ-UHFFFAOYSA-N
XLogP4.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100568501
(2S)-2-[(2-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100569677
2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132681239
2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132686786
N-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132731705
N-[(2-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132630293
(2S)-2-[(4-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100576175
(2R)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100570148
(2S)-2-[(2-chlorophenyl)methyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100569979
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 132683294
(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636709
N-butyl-2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132738464

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide (CID 132686790) is 2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is HRLMSDZSPPKOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N3O4S/c1-4-16-28-25(32)23(5-2)29(18-19-9-6-7-10-22(19)27)24(31)11-8-17-30(35(3,33)34)21-14-12-20(26)13-15-21/h6-7,9-10,12-15,23H,4-5,8,11,16-18H2,1-3H3,(H,28,32).
What are the key properties of 2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide?
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 542.53 g/mol, XLogP of 4.87, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132686790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).