N-[4-(cyanomethyl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide

C18H19N3O3S — CID 1288465

IUPACN-[4-(cyanomethyl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1cccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C18H19N3O3S/c1-14-4-3-5-17(12-14)21(25(2,23)24)13-18(22)20-16-8-6-15(7-9-16)10-11-19/h3-9,12H,10,13H2,1-2H3,(H,20,22)
InChIKeyODVPNEHJUWFZOF-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.47
Rot. Bonds6

About N-[4-(cyanomethyl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide

N-[4-(cyanomethyl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide (PubChem CID 1288465) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
PubChem CID1288465
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
SMILESCc1cccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C18H19N3O3S/c1-14-4-3-5-17(12-14)21(25(2,23)24)13-18(22)20-16-8-6-15(7-9-16)10-11-19/h3-9,12H,10,13H2,1-2H3,(H,20,22)
InChIKeyODVPNEHJUWFZOF-UHFFFAOYSA-N
XLogP2.47
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide (CID 1288465) is N-[4-(cyanomethyl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide is Cc1cccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide?
The InChIKey is ODVPNEHJUWFZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-14-4-3-5-17(12-14)21(25(2,23)24)13-18(22)20-16-8-6-15(7-9-16)10-11-19/h3-9,12H,10,13H2,1-2H3,(H,20,22).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide?
N-[4-(cyanomethyl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide has a molecular weight of 357.44 g/mol, XLogP of 2.47, 6 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-methyl-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 1288465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).