N-(2-chlorophenyl)-2-(3-cyanopropylsulfonyl)acetamide

C12H13ClN2O3S — CID 82531658

IUPACN-(2-chlorophenyl)-2-(3-cyanopropylsulfonyl)acetamide
SMILESN#CCCCS(=O)(=O)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C12H13ClN2O3S/c13-10-5-1-2-6-11(10)15-12(16)9-19(17,18)8-4-3-7-14/h1-2,5-6H,3-4,8-9H2,(H,15,16)
InChIKeyNUGCUTKAULOGOP-UHFFFAOYSA-N
MW300.77 g/mol
LogP2.00
Rot. Bonds6

About N-(2-chlorophenyl)-2-(3-cyanopropylsulfonyl)acetamide

N-(2-chlorophenyl)-2-(3-cyanopropylsulfonyl)acetamide (PubChem CID 82531658) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-(3-cyanopropylsulfonyl)acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-(3-cyanopropylsulfonyl)acetamide
PubChem CID82531658
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC NameN-(2-chlorophenyl)-2-(3-cyanopropylsulfonyl)acetamide
SMILESN#CCCCS(=O)(=O)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C12H13ClN2O3S/c13-10-5-1-2-6-11(10)15-12(16)9-19(17,18)8-4-3-7-14/h1-2,5-6H,3-4,8-9H2,(H,15,16)
InChIKeyNUGCUTKAULOGOP-UHFFFAOYSA-N
XLogP2.00
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 52.00
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

2-(2-cyanoethylsulfonyl)-N-(2-methylphenyl)acetamide
CID 82181486
N-(2-chlorophenyl)-2-[2-cyanoethyl(propan-2-yl)amino]acetamide
CID 54996401
2-benzylsulfonyl-N-(2-chlorophenyl)acetamide
CID 4306506
2-(cyanomethylsulfonyl)-N-(2,4-dichlorophenyl)acetamide
CID 96694943
N-(2-chlorophenyl)-2-[2-cyanoethyl(ethyl)amino]acetamide
CID 54992430
N-(2-chlorophenyl)-2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]acetamide
CID 46451766
N-(3-chloro-2-methylphenyl)-2-propylsulfonylacetamide
CID 47207514
N-(2-chlorophenyl)-3-methylsulfonylpropanamide
CID 47160250
2-(cyanomethylsulfonyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 96694920
4-(2-oxopropylsulfonyl)butanenitrile
CID 82183186
2-(2-cyanoethylsulfonyl)-N-(2,5-dimethylphenyl)acetamide
CID 82181488
N-(2-chlorophenyl)-2-sulfanylacetamide
CID 679489

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-(3-cyanopropylsulfonyl)acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-(3-cyanopropylsulfonyl)acetamide (CID 82531658) is N-(2-chlorophenyl)-2-(3-cyanopropylsulfonyl)acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-(3-cyanopropylsulfonyl)acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-(3-cyanopropylsulfonyl)acetamide is N#CCCCS(=O)(=O)CC(=O)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-(3-cyanopropylsulfonyl)acetamide?
The InChIKey is NUGCUTKAULOGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c13-10-5-1-2-6-11(10)15-12(16)9-19(17,18)8-4-3-7-14/h1-2,5-6H,3-4,8-9H2,(H,15,16).
What are the key properties of N-(2-chlorophenyl)-2-(3-cyanopropylsulfonyl)acetamide?
N-(2-chlorophenyl)-2-(3-cyanopropylsulfonyl)acetamide has a molecular weight of 300.77 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-(3-cyanopropylsulfonyl)acetamide is sourced from PubChem (CID 82531658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).