N-butyl-2-[(2-cyanophenyl)methylsulfonyl]acetamide

C14H18N2O3S — CID 82177601

IUPACN-butyl-2-[(2-cyanophenyl)methylsulfonyl]acetamide
SMILESCCCCNC(=O)CS(=O)(=O)Cc1ccccc1C#N
InChIInChI=1S/C14H18N2O3S/c1-2-3-8-16-14(17)11-20(18,19)10-13-7-5-4-6-12(13)9-15/h4-7H,2-3,8,10-11H2,1H3,(H,16,17)
InChIKeyKCXIJAFPQVNIDJ-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.39
Rot. Bonds7

About N-butyl-2-[(2-cyanophenyl)methylsulfonyl]acetamide

N-butyl-2-[(2-cyanophenyl)methylsulfonyl]acetamide (PubChem CID 82177601) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-butyl-2-[(2-cyanophenyl)methylsulfonyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(2-cyanophenyl)methylsulfonyl]acetamide
PubChem CID82177601
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC NameN-butyl-2-[(2-cyanophenyl)methylsulfonyl]acetamide
SMILESCCCCNC(=O)CS(=O)(=O)Cc1ccccc1C#N
InChIInChI=1S/C14H18N2O3S/c1-2-3-8-16-14(17)11-20(18,19)10-13-7-5-4-6-12(13)9-15/h4-7H,2-3,8,10-11H2,1H3,(H,16,17)
InChIKeyKCXIJAFPQVNIDJ-UHFFFAOYSA-N
XLogP1.39
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
CID 82177600
2-[(2-cyanophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
CID 39159153
2-[(2-cyanophenyl)methylsulfonyl]-N-(furan-2-ylmethyl)acetamide
CID 94804302
2-[(2-cyanophenyl)methylsulfonyl]-N-(2-ethoxyphenyl)acetamide
CID 1412164
3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64915535
tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate
CID 116688160
N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide
CID 86923016
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide
CID 46460118
N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide
CID 47155845
2-benzylsulfonyl-N-propylacetamide
CID 47155800
N'-(2-cyanophenyl)-N-pentylpropanediamide
CID 108951989
2-[(2-oxo-2-thiophen-2-ylethyl)sulfonylmethyl]benzonitrile
CID 82178434

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-cyanophenyl)methylsulfonyl]acetamide?
The IUPAC name of N-butyl-2-[(2-cyanophenyl)methylsulfonyl]acetamide (CID 82177601) is N-butyl-2-[(2-cyanophenyl)methylsulfonyl]acetamide.
What is the SMILES notation for N-butyl-2-[(2-cyanophenyl)methylsulfonyl]acetamide?
The canonical SMILES for N-butyl-2-[(2-cyanophenyl)methylsulfonyl]acetamide is CCCCNC(=O)CS(=O)(=O)Cc1ccccc1C#N.
What is the InChIKey of N-butyl-2-[(2-cyanophenyl)methylsulfonyl]acetamide?
The InChIKey is KCXIJAFPQVNIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-2-3-8-16-14(17)11-20(18,19)10-13-7-5-4-6-12(13)9-15/h4-7H,2-3,8,10-11H2,1H3,(H,16,17).
What are the key properties of N-butyl-2-[(2-cyanophenyl)methylsulfonyl]acetamide?
N-butyl-2-[(2-cyanophenyl)methylsulfonyl]acetamide has a molecular weight of 294.38 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2-cyanophenyl)methylsulfonyl]acetamide is sourced from PubChem (CID 82177601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).