2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide

C22H25Cl4N3O4S — CID 132691055

IUPAC2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C22H25Cl4N3O4S/c1-4-19(22(31)27-5-2)28(12-14-8-6-7-9-15(14)23)21(30)13-29(34(3,32)33)20-11-17(25)16(24)10-18(20)26/h6-11,19H,4-5,12-13H2,1-3H3,(H,27,31)
InChIKeyLIPOOYQSLGPPFZ-UHFFFAOYSA-N
MW569.34 g/mol
LogP5.01
Rot. Bonds10

About 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide

2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide (PubChem CID 132691055) has the molecular formula C22H25Cl4N3O4S and a molecular weight of 569.34 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
PubChem CID132691055
Molecular FormulaC22H25Cl4N3O4S
Molecular Weight569.34 g/mol
Exact Mass567.03
IUPAC Name2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C22H25Cl4N3O4S/c1-4-19(22(31)27-5-2)28(12-14-8-6-7-9-15(14)23)21(30)13-29(34(3,32)33)20-11-17(25)16(24)10-18(20)26/h6-11,19H,4-5,12-13H2,1-3H3,(H,27,31)
InChIKeyLIPOOYQSLGPPFZ-UHFFFAOYSA-N
XLogP5.01
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.34
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132685124
2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132944738
N-ethyl-2-[(3-methylphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132687691
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100566718
2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132679996
2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132691057
N-tert-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 132733265
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132741322
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132681569
2-[(2,6-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132755454
2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132682991
2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132691031

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide (CID 132691055) is 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide?
The InChIKey is LIPOOYQSLGPPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl4N3O4S/c1-4-19(22(31)27-5-2)28(12-14-8-6-7-9-15(14)23)21(30)13-29(34(3,32)33)20-11-17(25)16(24)10-18(20)26/h6-11,19H,4-5,12-13H2,1-3H3,(H,27,31).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide?
2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide has a molecular weight of 569.34 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132691055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).