N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide

C21H25N3O3S — CID 132661104

IUPACN-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)Nc1ccc(CC#N)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C21H25N3O3S/c1-5-20(21(25)23-18-8-6-17(7-9-18)10-11-22)24(28(4,26)27)19-13-15(2)12-16(3)14-19/h6-9,12-14,20H,5,10H2,1-4H3,(H,23,25)
InChIKeyKKWGCJCTKMBMIX-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.55
Rot. Bonds7

About N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide

N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 132661104) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID132661104
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)Nc1ccc(CC#N)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C21H25N3O3S/c1-5-20(21(25)23-18-8-6-17(7-9-18)10-11-22)24(28(4,26)27)19-13-15(2)12-16(3)14-19/h6-9,12-14,20H,5,10H2,1-4H3,(H,23,25)
InChIKeyKKWGCJCTKMBMIX-UHFFFAOYSA-N
XLogP3.55
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 132665628
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(trifluoromethyl)phenyl]butanamide
CID 132668306
N-(3-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132660103
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 132658860
(2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100534318
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 132668305
(2S)-N-[4-(cyanomethyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 8991430
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]butanamide
CID 100571012
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132662287
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanoic acid
CID 124861253
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(3-prop-2-enoxyphenyl)butanamide
CID 132665009
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide
CID 132664337

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide (CID 132661104) is N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide is CCC(C(=O)Nc1ccc(CC#N)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is KKWGCJCTKMBMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-5-20(21(25)23-18-8-6-17(7-9-18)10-11-22)24(28(4,26)27)19-13-15(2)12-16(3)14-19/h6-9,12-14,20H,5,10H2,1-4H3,(H,23,25).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide?
N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 399.52 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132661104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).