N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide

C25H33Cl2N3O4S — CID 132736753

IUPACN-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O4S/c1-5-7-14-28-25(32)18(3)29(16-19-12-13-21(26)22(27)15-19)24(31)17-30(35(4,33)34)23-11-9-8-10-20(23)6-2/h8-13,15,18H,5-7,14,16-17H2,1-4H3,(H,28,32)
InChIKeyQHENDAQZKMPPMK-UHFFFAOYSA-N
MW542.53 g/mol
LogP4.66
Rot. Bonds12

About N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide

N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 132736753) has the molecular formula C25H33Cl2N3O4S and a molecular weight of 542.53 g/mol. Its IUPAC name is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID132736753
Molecular FormulaC25H33Cl2N3O4S
Molecular Weight542.53 g/mol
Exact Mass541.16
IUPAC NameN-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O
InChIInChI=1S/C25H33Cl2N3O4S/c1-5-7-14-28-25(32)18(3)29(16-19-12-13-21(26)22(27)15-19)24(31)17-30(35(4,33)34)23-11-9-8-10-20(23)6-2/h8-13,15,18H,5-7,14,16-17H2,1-4H3,(H,28,32)
InChIKeyQHENDAQZKMPPMK-UHFFFAOYSA-N
XLogP4.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125067212
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100553280
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132729354
(2R)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100505490
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100505321
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100506022
2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132682739
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100592147
N-butyl-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132741312
N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132726570
2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132684782
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132733250

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 132736753) is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1CC)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is QHENDAQZKMPPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N3O4S/c1-5-7-14-28-25(32)18(3)29(16-19-12-13-21(26)22(27)15-19)24(31)17-30(35(4,33)34)23-11-9-8-10-20(23)6-2/h8-13,15,18H,5-7,14,16-17H2,1-4H3,(H,28,32).
What are the key properties of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 542.53 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132736753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).