2-(4-cyano-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]acetamide

C18H19N3O3S — CID 113157363

IUPAC2-(4-cyano-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)CN(c2ccc(C#N)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C18H19N3O3S/c1-14-4-3-5-16(10-14)12-20-18(22)13-21(25(2,23)24)17-8-6-15(11-19)7-9-17/h3-10H,12-13H2,1-2H3,(H,20,22)
InChIKeyBFKGHQNYXQTQJB-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.95
Rot. Bonds6

About 2-(4-cyano-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]acetamide

2-(4-cyano-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]acetamide (PubChem CID 113157363) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-(4-cyano-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-cyano-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]acetamide
PubChem CID113157363
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name2-(4-cyano-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]acetamide
SMILESCc1cccc(CNC(=O)CN(c2ccc(C#N)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C18H19N3O3S/c1-14-4-3-5-16(10-14)12-20-18(22)13-21(25(2,23)24)17-8-6-15(11-19)7-9-17/h3-10H,12-13H2,1-2H3,(H,20,22)
InChIKeyBFKGHQNYXQTQJB-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(4-cyano-N-methylsulfonylanilino)acetamide
CID 113157361
N-(4-cyanophenyl)-N-[(3-methylphenyl)methyl]methanesulfonamide
CID 60522673
2-(3-cyano-N-methylsulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 113157287
2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]acetamide
CID 113155019
2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[(3-methylphenyl)methyl]acetamide
CID 30272987
N-[(4-fluorophenyl)methyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28635475
4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 53285283
3-(4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 113144695
4-[ethyl(methylsulfonyl)amino]-N-[(3-methylphenyl)methyl]benzamide
CID 53282729
N-(3-cyanophenyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 113153763
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(3-fluorophenyl)methyl]acetamide
CID 53279455
N-benzyl-2-[4-(diethylamino)-N-methylsulfonylanilino]acetamide
CID 113156230

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(4-cyano-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]acetamide (CID 113157363) is 2-(4-cyano-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-cyano-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(4-cyano-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]acetamide is Cc1cccc(CNC(=O)CN(c2ccc(C#N)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(4-cyano-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]acetamide?
The InChIKey is BFKGHQNYXQTQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-14-4-3-5-16(10-14)12-20-18(22)13-21(25(2,23)24)17-8-6-15(11-19)7-9-17/h3-10H,12-13H2,1-2H3,(H,20,22).
What are the key properties of 2-(4-cyano-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]acetamide?
2-(4-cyano-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]acetamide has a molecular weight of 357.44 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]acetamide is sourced from PubChem (CID 113157363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).