N-[(3-cyanophenyl)methyl]-2-[(4-cyanophenyl)methylsulfonyl]-N-methylacetamide

C19H17N3O3S — CID 55761221

IUPACN-[(3-cyanophenyl)methyl]-2-[(4-cyanophenyl)methylsulfonyl]-N-methylacetamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C19H17N3O3S/c1-22(12-18-4-2-3-17(9-18)11-21)19(23)14-26(24,25)13-16-7-5-15(10-20)6-8-16/h2-9H,12-14H2,1H3
InChIKeyUTTYFUPSYYDBQW-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.00
Rot. Bonds6

About N-[(3-cyanophenyl)methyl]-2-[(4-cyanophenyl)methylsulfonyl]-N-methylacetamide

N-[(3-cyanophenyl)methyl]-2-[(4-cyanophenyl)methylsulfonyl]-N-methylacetamide (PubChem CID 55761221) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-2-[(4-cyanophenyl)methylsulfonyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-2-[(4-cyanophenyl)methylsulfonyl]-N-methylacetamide
PubChem CID55761221
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-[(3-cyanophenyl)methyl]-2-[(4-cyanophenyl)methylsulfonyl]-N-methylacetamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C19H17N3O3S/c1-22(12-18-4-2-3-17(9-18)11-21)19(23)14-26(24,25)13-16-7-5-15(10-20)6-8-16/h2-9H,12-14H2,1H3
InChIKeyUTTYFUPSYYDBQW-UHFFFAOYSA-N
XLogP2.00
TPSA102.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
N-[(3-cyanophenyl)methyl]-2-(2-hydroxyphenyl)-N-methylacetamide
CID 78916774
N-[(3-cyanophenyl)methyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 47024081
2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 112837529
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate
CID 82177671
N-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide
CID 55975322
2-amino-1-[(3-cyanophenyl)methyl]-1-methylguanidine
CID 77058539
N-[(3-cyanophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 47161979
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-2-[(4-cyanophenyl)methylsulfonyl]-N-methylacetamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-2-[(4-cyanophenyl)methylsulfonyl]-N-methylacetamide (CID 55761221) is N-[(3-cyanophenyl)methyl]-2-[(4-cyanophenyl)methylsulfonyl]-N-methylacetamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-2-[(4-cyanophenyl)methylsulfonyl]-N-methylacetamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-2-[(4-cyanophenyl)methylsulfonyl]-N-methylacetamide is CN(Cc1cccc(C#N)c1)C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-2-[(4-cyanophenyl)methylsulfonyl]-N-methylacetamide?
The InChIKey is UTTYFUPSYYDBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-22(12-18-4-2-3-17(9-18)11-21)19(23)14-26(24,25)13-16-7-5-15(10-20)6-8-16/h2-9H,12-14H2,1H3.
What are the key properties of N-[(3-cyanophenyl)methyl]-2-[(4-cyanophenyl)methylsulfonyl]-N-methylacetamide?
N-[(3-cyanophenyl)methyl]-2-[(4-cyanophenyl)methylsulfonyl]-N-methylacetamide has a molecular weight of 367.43 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-2-[(4-cyanophenyl)methylsulfonyl]-N-methylacetamide is sourced from PubChem (CID 55761221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).