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

C19H21N3O3S — CID 113146724

IUPAC3-(2-cyano-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCN(c2ccccc2C#N)S(C)(=O)=O)cc1
InChIInChI=1S/C19H21N3O3S/c1-15-7-9-16(10-8-15)14-21-19(23)11-12-22(26(2,24)25)18-6-4-3-5-17(18)13-20/h3-10H,11-12,14H2,1-2H3,(H,21,23)
InChIKeyLRTLPRCEEBUXHJ-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.34
Rot. Bonds7

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

3-(2-cyano-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 113146724) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-(2-cyano-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(2-cyano-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide
PubChem CID113146724
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name3-(2-cyano-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCN(c2ccccc2C#N)S(C)(=O)=O)cc1
InChIInChI=1S/C19H21N3O3S/c1-15-7-9-16(10-8-15)14-21-19(23)11-12-22(26(2,24)25)18-6-4-3-5-17(18)13-20/h3-10H,11-12,14H2,1-2H3,(H,21,23)
InChIKeyLRTLPRCEEBUXHJ-UHFFFAOYSA-N
XLogP2.34
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-(2-cyano-N-methylsulfonylanilino)propanamide
CID 113146730
3-(4-acetyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 113145404
3-(2-cyano-N-methylsulfonylanilino)-N-cycloheptylpropanamide
CID 113146748
3-(2-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]propanamide
CID 113144486
3-(N-acetyl-2-cyanoanilino)-N-[(4-chlorophenyl)methyl]propanamide
CID 113134685
2-(2-cyano-N-methylsulfonylanilino)-N-(pyridin-3-ylmethyl)acetamide
CID 113157157
N-benzyl-3-(2-cyano-N-methylsulfonylanilino)-N-methylpropanamide
CID 113146726
ethyl N-[2-(2-cyano-N-methylsulfonylanilino)ethyl]carbamate
CID 113072200
3-(4-methyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 113141907
2-(2-bromo-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1348545
3-(2-ethyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 113142705
3-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]-N-[(4-methylphenyl)methyl]propanamide
CID 113147322

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of 3-(2-cyano-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide (CID 113146724) is 3-(2-cyano-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-(2-cyano-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-(2-cyano-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)CCN(c2ccccc2C#N)S(C)(=O)=O)cc1.
What is the InChIKey of 3-(2-cyano-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is LRTLPRCEEBUXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-15-7-9-16(10-8-15)14-21-19(23)11-12-22(26(2,24)25)18-6-4-3-5-17(18)13-20/h3-10H,11-12,14H2,1-2H3,(H,21,23).
What are the key properties of 3-(2-cyano-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide?
3-(2-cyano-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 371.46 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 113146724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).