N-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide

C14H18N2O3S — CID 82177626

IUPACN-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
SMILESCCC(C)NC(=O)CS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C14H18N2O3S/c1-3-11(2)16-14(17)10-20(18,19)9-13-6-4-5-12(7-13)8-15/h4-7,11H,3,9-10H2,1-2H3,(H,16,17)
InChIKeyQGEZKXJOVQYKHT-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.39
Rot. Bonds6

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

N-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide (PubChem CID 82177626) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
PubChem CID82177626
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC NameN-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
SMILESCCC(C)NC(=O)CS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C14H18N2O3S/c1-3-11(2)16-14(17)10-20(18,19)9-13-6-4-5-12(7-13)8-15/h4-7,11H,3,9-10H2,1-2H3,(H,16,17)
InChIKeyQGEZKXJOVQYKHT-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide
CID 82177616
N-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
CID 82177600
N-[(2R)-butan-2-yl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8964705
propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate
CID 82177671
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352
2-[(4-aminophenyl)methylsulfonyl]-N-butan-2-ylacetamide
CID 82177625
3-[(3-hydroxy-2-methylpropyl)sulfonylmethyl]benzonitrile
CID 111469891
methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate
CID 82177766
N-butan-2-yl-3-(3-cyanoanilino)propanamide
CID 109013061
1-(3-cyanophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 83029588
3-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfonylmethyl]benzonitrile
CID 94804319
1-butan-2-yl-3-(3-cyanophenyl)urea
CID 42928067

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide?
The IUPAC name of N-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide (CID 82177626) is N-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide is CCC(C)NC(=O)CS(=O)(=O)Cc1cccc(C#N)c1.
What is the InChIKey of N-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide?
The InChIKey is QGEZKXJOVQYKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-3-11(2)16-14(17)10-20(18,19)9-13-6-4-5-12(7-13)8-15/h4-7,11H,3,9-10H2,1-2H3,(H,16,17).
What are the key properties of N-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide?
N-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide has a molecular weight of 294.38 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide is sourced from PubChem (CID 82177626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).