N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]propanamide

C23H28Cl3N3O4S — CID 133151311

IUPACN-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C23H28Cl3N3O4S/c1-4-5-9-27-23(31)16(2)28(14-17-7-6-8-18(24)10-17)22(30)15-29(34(3,32)33)21-12-19(25)11-20(26)13-21/h6-8,10-13,16H,4-5,9,14-15H2,1-3H3,(H,27,31)
InChIKeyLZPATXURFLNXQZ-UHFFFAOYSA-N
MW548.92 g/mol
LogP4.75
Rot. Bonds11

About N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]propanamide

N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 133151311) has the molecular formula C23H28Cl3N3O4S and a molecular weight of 548.92 g/mol. Its IUPAC name is N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID133151311
Molecular FormulaC23H28Cl3N3O4S
Molecular Weight548.92 g/mol
Exact Mass547.09
IUPAC NameN-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C23H28Cl3N3O4S/c1-4-5-9-27-23(31)16(2)28(14-17-7-6-8-18(24)10-17)22(30)15-29(34(3,32)33)21-12-19(25)11-20(26)13-21/h6-8,10-13,16H,4-5,9,14-15H2,1-3H3,(H,27,31)
InChIKeyLZPATXURFLNXQZ-UHFFFAOYSA-N
XLogP4.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.92
LogP ≤ 54.75
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

2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132619431
N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258781
N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133151362
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100555339
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133151241
N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133151319
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100553441
N-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133151317
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100553280
N-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133150846
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132944683
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132622440

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 133151311) is N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is LZPATXURFLNXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl3N3O4S/c1-4-5-9-27-23(31)16(2)28(14-17-7-6-8-18(24)10-17)22(30)15-29(34(3,32)33)21-12-19(25)11-20(26)13-21/h6-8,10-13,16H,4-5,9,14-15H2,1-3H3,(H,27,31).
What are the key properties of N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]propanamide?
N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 548.92 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 133151311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).