2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide

C21H24Cl3N3O4S — CID 132682991

IUPAC2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C21H24Cl3N3O4S/c1-4-18(21(29)25-2)26(12-14-8-6-5-7-9-14)20(28)13-27(32(3,30)31)19-11-16(23)15(22)10-17(19)24/h5-11,18H,4,12-13H2,1-3H3,(H,25,29)
InChIKeyVTGPIWBFEOQMNZ-UHFFFAOYSA-N
MW520.87 g/mol
LogP3.97
Rot. Bonds9

About 2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide

2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide (PubChem CID 132682991) has the molecular formula C21H24Cl3N3O4S and a molecular weight of 520.87 g/mol. Its IUPAC name is 2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
PubChem CID132682991
Molecular FormulaC21H24Cl3N3O4S
Molecular Weight520.87 g/mol
Exact Mass519.06
IUPAC Name2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C21H24Cl3N3O4S/c1-4-18(21(29)25-2)26(12-14-8-6-5-7-9-14)20(28)13-27(32(3,30)31)19-11-16(23)15(22)10-17(19)24/h5-11,18H,4,12-13H2,1-3H3,(H,25,29)
InChIKeyVTGPIWBFEOQMNZ-UHFFFAOYSA-N
XLogP3.97
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.87
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100647178
(2S)-2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125091087
2-[benzyl-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132676829
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132690413
(2R)-2-[benzyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100658771
(2R)-N-methyl-2-[(2-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100670574
(2S)-2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100582817
(2S)-2-[benzyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100661049
N-ethyl-2-[(3-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132687691
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-methylbutanamide
CID 132687573
2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132679996
(2R)-2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100739646

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide (CID 132682991) is 2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
The InChIKey is VTGPIWBFEOQMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl3N3O4S/c1-4-18(21(29)25-2)26(12-14-8-6-5-7-9-14)20(28)13-27(32(3,30)31)19-11-16(23)15(22)10-17(19)24/h5-11,18H,4,12-13H2,1-3H3,(H,25,29).
What are the key properties of 2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide has a molecular weight of 520.87 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132682991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).