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

C14H18N2O3S — CID 82177600

IUPACN-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
SMILESCCCCNC(=O)CS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C14H18N2O3S/c1-2-3-7-16-14(17)11-20(18,19)10-13-6-4-5-12(8-13)9-15/h4-6,8H,2-3,7,10-11H2,1H3,(H,16,17)
InChIKeyJPBIAFLXBZFABD-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.39
Rot. Bonds7

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

N-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide (PubChem CID 82177600) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
PubChem CID82177600
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC NameN-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
SMILESCCCCNC(=O)CS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C14H18N2O3S/c1-2-3-7-16-14(17)11-20(18,19)10-13-6-4-5-12(8-13)9-15/h4-6,8H,2-3,7,10-11H2,1H3,(H,16,17)
InChIKeyJPBIAFLXBZFABD-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-methylphenyl)methylsulfonyl]acetamide
CID 86923016
2-[(3-cyanophenyl)methylsulfonyl]-N-(2-methylpropyl)acetamide
CID 82177616
N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide
CID 47155845
N-butan-2-yl-2-[(3-cyanophenyl)methylsulfonyl]acetamide
CID 82177626
N-butyl-2-[(2-cyanophenyl)methylsulfonyl]acetamide
CID 82177601
(2S)-2-[(3-cyanophenyl)methylsulfonylamino]hexanoic acid
CID 104934659
2-benzylsulfonyl-N-propylacetamide
CID 47155800
propan-2-yl 2-[(3-cyanophenyl)methylsulfonyl]acetate
CID 82177671
methyl 4-[(3-cyanophenyl)methylsulfonyl]butanoate
CID 82178719
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
1-(3-cyanophenyl)-N-[3-(diethylamino)propyl]methanesulfonamide
CID 78863466
N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119407314

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide?
The IUPAC name of N-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide (CID 82177600) is N-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide.
What is the SMILES notation for N-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide?
The canonical SMILES for N-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide is CCCCNC(=O)CS(=O)(=O)Cc1cccc(C#N)c1.
What is the InChIKey of N-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide?
The InChIKey is JPBIAFLXBZFABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-2-3-7-16-14(17)11-20(18,19)10-13-6-4-5-12(8-13)9-15/h4-6,8H,2-3,7,10-11H2,1H3,(H,16,17).
What are the key properties of N-butyl-2-[(3-cyanophenyl)methylsulfonyl]acetamide?
N-butyl-2-[(3-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-[(3-cyanophenyl)methylsulfonyl]acetamide is sourced from PubChem (CID 82177600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).