2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide

C22H25Cl4N3O4S — CID 132691025

IUPAC2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C22H25Cl4N3O4S/c1-4-19(22(31)27-5-2)28(12-14-6-8-16(24)17(25)10-14)21(30)13-29(34(3,32)33)20-9-7-15(23)11-18(20)26/h6-11,19H,4-5,12-13H2,1-3H3,(H,27,31)
InChIKeyAQLYCSWAYGNZNC-UHFFFAOYSA-N
MW569.34 g/mol
LogP5.01
Rot. Bonds10

About 2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide

2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132691025) has the molecular formula C22H25Cl4N3O4S and a molecular weight of 569.34 g/mol. Its IUPAC name is 2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132691025
Molecular FormulaC22H25Cl4N3O4S
Molecular Weight569.34 g/mol
Exact Mass567.03
IUPAC Name2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C22H25Cl4N3O4S/c1-4-19(22(31)27-5-2)28(12-14-6-8-16(24)17(25)10-14)21(30)13-29(34(3,32)33)20-9-7-15(23)11-18(20)26/h6-11,19H,4-5,12-13H2,1-3H3,(H,27,31)
InChIKeyAQLYCSWAYGNZNC-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

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Related Compounds

2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132684720
2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-ethylbutanamide
CID 132686856
2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132691027
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125095790
N-butan-2-yl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132749535
(2R)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100580816
2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132695040
2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132682070
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132755463
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132741331
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132679686
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100592147

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide (CID 132691025) is 2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
The InChIKey is AQLYCSWAYGNZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl4N3O4S/c1-4-19(22(31)27-5-2)28(12-14-6-8-16(24)17(25)10-14)21(30)13-29(34(3,32)33)20-9-7-15(23)11-18(20)26/h6-11,19H,4-5,12-13H2,1-3H3,(H,27,31).
What are the key properties of 2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide?
2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]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-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132691025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).