2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N,N-dimethylacetamide

C13H17N3O3S — CID 43216444

IUPAC2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(C)S(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C13H17N3O3S/c1-15(2)13(17)9-16(3)20(18,19)10-12-6-4-11(8-14)5-7-12/h4-7H,9-10H2,1-3H3
InChIKeyABSFILOTIMDCSX-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.41
Rot. Bonds5

About 2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N,N-dimethylacetamide

2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N,N-dimethylacetamide (PubChem CID 43216444) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N,N-dimethylacetamide
PubChem CID43216444
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(C)S(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C13H17N3O3S/c1-15(2)13(17)9-16(3)20(18,19)10-12-6-4-11(8-14)5-7-12/h4-7H,9-10H2,1-3H3
InChIKeyABSFILOTIMDCSX-UHFFFAOYSA-N
XLogP0.41
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-N-methylmethanesulfonamide
CID 55225990
1-(4-cyanophenyl)-N-methyl-N-(2-methylpropyl)methanesulfonamide
CID 43272243
2-[(4-cyanophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 60968945
1-(4-cyanophenyl)-N-(furan-2-ylmethyl)-N-methylmethanesulfonamide
CID 43397003
1-(4-cyanophenyl)-N-ethyl-N-propan-2-ylmethanesulfonamide
CID 43265953
2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide
CID 79186471
N-(4-cyanophenyl)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetamide
CID 8712093
2-[(4-cyanophenyl)sulfonyl-propylamino]-N,N-dimethylacetamide
CID 61060009
2-[(4-cyanophenyl)methylsulfonyl-cyclopropylamino]acetic acid
CID 60827545
1-bromo-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide
CID 83083709
1-chloro-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide
CID 63666179
1-(4-cyanophenyl)-N-methyl-N-(oxan-3-ylmethyl)methanesulfonamide
CID 63707699

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N,N-dimethylacetamide (CID 43216444) is 2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N,N-dimethylacetamide is CN(C)C(=O)CN(C)S(=O)(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N,N-dimethylacetamide?
The InChIKey is ABSFILOTIMDCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-15(2)13(17)9-16(3)20(18,19)10-12-6-4-11(8-14)5-7-12/h4-7H,9-10H2,1-3H3.
What are the key properties of 2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N,N-dimethylacetamide?
2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N,N-dimethylacetamide has a molecular weight of 295.36 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfonyl-methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 43216444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).