2-[(3,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide

C21H23Cl2F2N3O4S — CID 132683407

IUPAC2-[(3,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C21H23Cl2F2N3O4S/c1-4-19(21(30)26-2)27(11-13-5-7-15(22)16(23)9-13)20(29)12-28(33(3,31)32)14-6-8-17(24)18(25)10-14/h5-10,19H,4,11-12H2,1-3H3,(H,26,30)
InChIKeyBRPGNELWTPMXIY-UHFFFAOYSA-N
MW522.40 g/mol
LogP3.59
Rot. Bonds9

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

2-[(3,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide (PubChem CID 132683407) has the molecular formula C21H23Cl2F2N3O4S and a molecular weight of 522.40 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
PubChem CID132683407
Molecular FormulaC21H23Cl2F2N3O4S
Molecular Weight522.40 g/mol
Exact Mass521.08
IUPAC Name2-[(3,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C21H23Cl2F2N3O4S/c1-4-19(21(30)26-2)27(11-13-5-7-15(22)16(23)9-13)20(29)12-28(33(3,31)32)14-6-8-17(24)18(25)10-14/h5-10,19H,4,11-12H2,1-3H3,(H,26,30)
InChIKeyBRPGNELWTPMXIY-UHFFFAOYSA-N
XLogP3.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132686778
2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132687378
2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide
CID 132688629
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125075913
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133207216
2-[(4-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide
CID 132682385
2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132682452
2-[(2-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132682975
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132690413
2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132682236
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100592063
(2R)-N-cyclohexyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 100578666

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide (CID 132683407) is 2-[(3,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
The InChIKey is BRPGNELWTPMXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2F2N3O4S/c1-4-19(21(30)26-2)27(11-13-5-7-15(22)16(23)9-13)20(29)12-28(33(3,31)32)14-6-8-17(24)18(25)10-14/h5-10,19H,4,11-12H2,1-3H3,(H,26,30).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide?
2-[(3,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide has a molecular weight of 522.40 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132683407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).