2-[(E)-but-2-enyl]sulfonyl-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide

C15H20ClNO3S — CID 75408457

IUPAC2-[(E)-but-2-enyl]sulfonyl-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide
SMILESC/C=C/CS(=O)(=O)CC(=O)N(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO3S/c1-4-5-10-21(19,20)11-15(18)17(3)12(2)13-6-8-14(16)9-7-13/h4-9,12H,10-11H2,1-3H3/b5-4+
InChIKeyNHSAKUUWOLGXTD-SNAWJCMRSA-N
MW329.85 g/mol
LogP2.85
Rot. Bonds6

About 2-[(E)-but-2-enyl]sulfonyl-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide

2-[(E)-but-2-enyl]sulfonyl-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide (PubChem CID 75408457) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]sulfonyl-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]sulfonyl-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide
PubChem CID75408457
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name2-[(E)-but-2-enyl]sulfonyl-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide
SMILESC/C=C/CS(=O)(=O)CC(=O)N(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO3S/c1-4-5-10-21(19,20)11-15(18)17(3)12(2)13-6-8-14(16)9-7-13/h4-9,12H,10-11H2,1-3H3/b5-4+
InChIKeyNHSAKUUWOLGXTD-SNAWJCMRSA-N
XLogP2.85
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 134003876
6-amino-N-[1-(4-chlorophenyl)ethyl]-N-methylhexanamide
CID 54870705
N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-(propan-2-ylamino)propanamide
CID 54870564
4-amino-N-[1-(4-chlorophenyl)ethyl]-N-methylbutanamide
CID 54870716
N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 46598912
N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide
CID 86993538
2-(4-chlorophenoxy)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 51253861
2-[(2,6-dichlorophenyl)methylsulfonyl]-N-methyl-N-(1-phenylethyl)acetamide
CID 42961444
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(2-hydroxyphenyl)-N-methylacetamide
CID 95567536
6-(carbamoylamino)-N-[1-(4-chlorophenyl)ethyl]-N-methylhexanamide
CID 47025634
N-[(1R)-1-(4-chlorophenyl)ethyl]-N-methylprop-2-enamide
CID 166408201
2-(4-chlorophenyl)sulfanyl-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 55439516

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]sulfonyl-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-[(E)-but-2-enyl]sulfonyl-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide (CID 75408457) is 2-[(E)-but-2-enyl]sulfonyl-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[(E)-but-2-enyl]sulfonyl-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[(E)-but-2-enyl]sulfonyl-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide is C/C=C/CS(=O)(=O)CC(=O)N(C)C(C)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(E)-but-2-enyl]sulfonyl-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide?
The InChIKey is NHSAKUUWOLGXTD-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-4-5-10-21(19,20)11-15(18)17(3)12(2)13-6-8-14(16)9-7-13/h4-9,12H,10-11H2,1-3H3/b5-4+.
What are the key properties of 2-[(E)-but-2-enyl]sulfonyl-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide?
2-[(E)-but-2-enyl]sulfonyl-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide has a molecular weight of 329.85 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]sulfonyl-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 75408457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).