N-ethyl-2-[(3-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide

C23H28Cl3N3O4S — CID 132687691

IUPACN-ethyl-2-[(3-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C23H28Cl3N3O4S/c1-5-20(23(31)27-6-2)28(13-16-9-7-8-15(3)10-16)22(30)14-29(34(4,32)33)21-12-18(25)17(24)11-19(21)26/h7-12,20H,5-6,13-14H2,1-4H3,(H,27,31)
InChIKeyYFNSBKIPRXUDTO-UHFFFAOYSA-N
MW548.92 g/mol
LogP4.66
Rot. Bonds10

About N-ethyl-2-[(3-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide

N-ethyl-2-[(3-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 132687691) has the molecular formula C23H28Cl3N3O4S and a molecular weight of 548.92 g/mol. Its IUPAC name is N-ethyl-2-[(3-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-ethyl-2-[(3-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID132687691
Molecular FormulaC23H28Cl3N3O4S
Molecular Weight548.92 g/mol
Exact Mass547.09
IUPAC NameN-ethyl-2-[(3-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C23H28Cl3N3O4S/c1-5-20(23(31)27-6-2)28(13-16-9-7-8-15(3)10-16)22(30)14-29(34(4,32)33)21-12-18(25)17(24)11-19(21)26/h7-12,20H,5-6,13-14H2,1-4H3,(H,27,31)
InChIKeyYFNSBKIPRXUDTO-UHFFFAOYSA-N
XLogP4.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.92
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-ethyl-2-[(3-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide 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

N-ethyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
CID 132678019
2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132681123
N-ethyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132675961
2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132736512
N-ethyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132675969
2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132691055
N-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132943761
2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132944663
N-ethyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132691459
2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132679996
(2R)-2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100552935
2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132682991

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(3-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of N-ethyl-2-[(3-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 132687691) is N-ethyl-2-[(3-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for N-ethyl-2-[(3-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for N-ethyl-2-[(3-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide is CCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O.
What is the InChIKey of N-ethyl-2-[(3-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is YFNSBKIPRXUDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl3N3O4S/c1-5-20(23(31)27-6-2)28(13-16-9-7-8-15(3)10-16)22(30)14-29(34(4,32)33)21-12-18(25)17(24)11-19(21)26/h7-12,20H,5-6,13-14H2,1-4H3,(H,27,31).
What are the key properties of N-ethyl-2-[(3-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?
N-ethyl-2-[(3-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 548.92 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(3-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132687691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).