2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide

C14H18N2O3S — CID 82177616

IUPAC2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C14H18N2O3S/c1-11(2)8-16-14(17)10-20(18,19)9-13-5-3-4-12(6-13)7-15/h3-6,11H,8-10H2,1-2H3,(H,16,17)
InChIKeyCGRBOHJTLJBZDM-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.25
Rot. Bonds6

About 2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide

2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide (PubChem CID 82177616) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide
PubChem CID82177616
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C14H18N2O3S/c1-11(2)8-16-14(17)10-20(18,19)9-13-5-3-4-12(6-13)7-15/h3-6,11H,8-10H2,1-2H3,(H,16,17)
InChIKeyCGRBOHJTLJBZDM-UHFFFAOYSA-N
XLogP1.25
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
CID 82177600
N-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
CID 82177626
3-[[2-(2-methylpropylamino)-2-oxoethyl]sulfonylmethyl]benzoic acid
CID 94804400
propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate
CID 82177671
1-(3-cyanophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 83029588
3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile
CID 111469891
2-[(3-cyanophenyl)sulfonylamino]-N-(2-methylpropyl)acetamide
CID 115569559
1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide
CID 115755079
methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate
CID 82178719
N-(2-amino-4-methylpentyl)-1-(3-cyanophenyl)methanesulfonamide
CID 43606425
1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide
CID 102697469
1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide
CID 115302875

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide (CID 82177616) is 2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CS(=O)(=O)Cc1cccc(C#N)c1.
What is the InChIKey of 2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide?
The InChIKey is CGRBOHJTLJBZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-11(2)8-16-14(17)10-20(18,19)9-13-5-3-4-12(6-13)7-15/h3-6,11H,8-10H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide?
2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide has a molecular weight of 294.38 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 82177616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).