N-[2-(4-chlorophenyl)sulfonylethyl]but-2-ynamide

C12H12ClNO3S — CID 166403313

IUPACN-[2-(4-chlorophenyl)sulfonylethyl]but-2-ynamide
SMILESCC#CC(=O)NCCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO3S/c1-2-3-12(15)14-8-9-18(16,17)11-6-4-10(13)5-7-11/h4-7H,8-9H2,1H3,(H,14,15)
InChIKeyXJNXRTLRLRLUFY-UHFFFAOYSA-N
MW285.75 g/mol
LogP1.25
Rot. Bonds4

About N-[2-(4-chlorophenyl)sulfonylethyl]but-2-ynamide

N-[2-(4-chlorophenyl)sulfonylethyl]but-2-ynamide (PubChem CID 166403313) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfonylethyl]but-2-ynamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfonylethyl]but-2-ynamide
PubChem CID166403313
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC NameN-[2-(4-chlorophenyl)sulfonylethyl]but-2-ynamide
SMILESCC#CC(=O)NCCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO3S/c1-2-3-12(15)14-8-9-18(16,17)11-6-4-10(13)5-7-11/h4-7H,8-9H2,1H3,(H,14,15)
InChIKeyXJNXRTLRLRLUFY-UHFFFAOYSA-N
XLogP1.25
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfonylethylcarbamic acid
CID 54308728
3-amino-N-[2-(4-chlorophenyl)sulfonylethyl]propanamide;hydrochloride
CID 119290585
N-[2-(benzenesulfonyl)ethyl]-2-(4-chlorophenyl)sulfonylacetamide
CID 2765509
4-amino-N-[2-(4-chlorophenyl)sulfonylethyl]butanamide
CID 119290606
N-[2-(4-chlorophenyl)sulfonylethyl]azetidine-1-carboxamide
CID 132968648
4-amino-N-[2-(4-chlorophenyl)sulfonylethyl]pentanamide;hydrochloride
CID 120560399
(2S)-N-[2-(4-chlorophenyl)sulfonylethyl]-2-(4-fluorophenyl)sulfonylpropanamide
CID 95348488
4-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-3-methoxybutanamide
CID 120588902
(2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide
CID 119290592
N-[2-(4-chlorophenyl)sulfonylethyl]-1,5-dimethylpyrazole-4-carboxamide
CID 51092425
(2S)-2-amino-N-[2-(4-chlorophenyl)sulfonylethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119290591
N-[2-(4-chlorophenyl)sulfonylethyl]piperidine-4-carboxamide
CID 119290590

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfonylethyl]but-2-ynamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfonylethyl]but-2-ynamide (CID 166403313) is N-[2-(4-chlorophenyl)sulfonylethyl]but-2-ynamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfonylethyl]but-2-ynamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfonylethyl]but-2-ynamide is CC#CC(=O)NCCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfonylethyl]but-2-ynamide?
The InChIKey is XJNXRTLRLRLUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3S/c1-2-3-12(15)14-8-9-18(16,17)11-6-4-10(13)5-7-11/h4-7H,8-9H2,1H3,(H,14,15).
What are the key properties of N-[2-(4-chlorophenyl)sulfonylethyl]but-2-ynamide?
N-[2-(4-chlorophenyl)sulfonylethyl]but-2-ynamide has a molecular weight of 285.75 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfonylethyl]but-2-ynamide is sourced from PubChem (CID 166403313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).