N-[1-(4-ethylsulfonylphenyl)ethyl]but-2-ynamide

C14H17NO3S — CID 166404397

IUPACN-[1-(4-ethylsulfonylphenyl)ethyl]but-2-ynamide
SMILESCC#CC(=O)NC(C)c1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C14H17NO3S/c1-4-6-14(16)15-11(3)12-7-9-13(10-8-12)19(17,18)5-2/h7-11H,5H2,1-3H3,(H,15,16)
InChIKeyUMBAMWAIAAEXSL-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.68
Rot. Bonds4

About N-[1-(4-ethylsulfonylphenyl)ethyl]but-2-ynamide

N-[1-(4-ethylsulfonylphenyl)ethyl]but-2-ynamide (PubChem CID 166404397) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is N-[1-(4-ethylsulfonylphenyl)ethyl]but-2-ynamide.

Molecular Properties

Compound NameN-[1-(4-ethylsulfonylphenyl)ethyl]but-2-ynamide
PubChem CID166404397
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC NameN-[1-(4-ethylsulfonylphenyl)ethyl]but-2-ynamide
SMILESCC#CC(=O)NC(C)c1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C14H17NO3S/c1-4-6-14(16)15-11(3)12-7-9-13(10-8-12)19(17,18)5-2/h7-11H,5H2,1-3H3,(H,15,16)
InChIKeyUMBAMWAIAAEXSL-UHFFFAOYSA-N
XLogP1.68
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.68
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

N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 92510485
4-[1-(4-ethylsulfonylanilino)ethyl]phenol
CID 43689686
(1R,2R)-1-amino-1-(4-ethylsulfonylphenyl)propan-2-ol
CID 121290550
4-ethylsulfonyl-N-[1-(4-methylphenyl)ethyl]aniline
CID 43689688
1-ethyl-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 4126910
amino-(4-ethylsulfonylphenyl)methanol
CID 116939662
N-[(1R)-1-(4-ethylsulfonylphenyl)ethyl]-2-methyl-1-phenylpropan-2-amine
CID 97258597
1-(4-ethylsulfonylphenyl)-2-(propan-2-ylamino)ethanone
CID 98033361
(1R)-1-(4-chlorophenyl)-N-[(4-ethylsulfonylphenyl)methyl]ethanamine
CID 129398374
1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea
CID 94211375
1,1-diethyl-3-[(1R)-1-(4-sulfamoylphenyl)ethyl]urea
CID 129375380
2-(4-ethylsulfonylphenyl)-2-fluoroethanol
CID 105425917

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylsulfonylphenyl)ethyl]but-2-ynamide?
The IUPAC name of N-[1-(4-ethylsulfonylphenyl)ethyl]but-2-ynamide (CID 166404397) is N-[1-(4-ethylsulfonylphenyl)ethyl]but-2-ynamide.
What is the SMILES notation for N-[1-(4-ethylsulfonylphenyl)ethyl]but-2-ynamide?
The canonical SMILES for N-[1-(4-ethylsulfonylphenyl)ethyl]but-2-ynamide is CC#CC(=O)NC(C)c1ccc(S(=O)(=O)CC)cc1.
What is the InChIKey of N-[1-(4-ethylsulfonylphenyl)ethyl]but-2-ynamide?
The InChIKey is UMBAMWAIAAEXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-4-6-14(16)15-11(3)12-7-9-13(10-8-12)19(17,18)5-2/h7-11H,5H2,1-3H3,(H,15,16).
What are the key properties of N-[1-(4-ethylsulfonylphenyl)ethyl]but-2-ynamide?
N-[1-(4-ethylsulfonylphenyl)ethyl]but-2-ynamide has a molecular weight of 279.36 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylsulfonylphenyl)ethyl]but-2-ynamide is sourced from PubChem (CID 166404397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).