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

C14H17NO2S — CID 146083763

IUPACN-methyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-2-ynamide
SMILESCC#CC(=O)N(C)C(C)c1ccc(S(C)=O)cc1
InChIInChI=1S/C14H17NO2S/c1-5-6-14(16)15(3)11(2)12-7-9-13(10-8-12)18(4)17/h7-11H,1-4H3
InChIKeyCZFDPZJSNGICIT-UHFFFAOYSA-N
MW263.36 g/mol
LogP1.97
Rot. Bonds3

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

N-methyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-2-ynamide (PubChem CID 146083763) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is N-methyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-2-ynamide.

Molecular Properties

Compound NameN-methyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-2-ynamide
PubChem CID146083763
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC NameN-methyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-2-ynamide
SMILESCC#CC(=O)N(C)C(C)c1ccc(S(C)=O)cc1
InChIInChI=1S/C14H17NO2S/c1-5-6-14(16)15(3)11(2)12-7-9-13(10-8-12)18(4)17/h7-11H,1-4H3
InChIKeyCZFDPZJSNGICIT-UHFFFAOYSA-N
XLogP1.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-1-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-[(E)-pent-3-enyl]urea
CID 96834659
3-methoxy-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]thiophene-2-carboxamide
CID 96561810
3-methoxy-N-methyl-N-[1-(4-methylsulfinylphenyl)ethyl]thiophene-2-carboxamide
CID 71982592
3-amino-N-methyl-N-[1-(4-methylsulfinylphenyl)ethyl]cyclopentane-1-carboxamide
CID 119818177
N,2-dimethyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-3-yn-2-amine
CID 165444125
N-methyl-N-[1-(4-methylsulfinylphenyl)ethyl]morpholine-2-carboxamide
CID 119818195
N-methyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 96561845
2-chloro-N-methyl-N-[(1R)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-4-sulfamoylbenzamide
CID 124742673
4-bromo-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-nitrobenzamide
CID 96523716
3-[2-(cyclohexen-1-yl)ethyl]-1-methyl-1-[(1R)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]urea
CID 97020808
N-methyl-6-[methyl-[1-(4-methylsulfinylphenyl)ethyl]amino]pyridazine-3-carboxamide
CID 167919391
4-methylsulfinylaniline
CID 11435065

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-2-ynamide?
The IUPAC name of N-methyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-2-ynamide (CID 146083763) is N-methyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-2-ynamide.
What is the SMILES notation for N-methyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-2-ynamide?
The canonical SMILES for N-methyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-2-ynamide is CC#CC(=O)N(C)C(C)c1ccc(S(C)=O)cc1.
What is the InChIKey of N-methyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-2-ynamide?
The InChIKey is CZFDPZJSNGICIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-5-6-14(16)15(3)11(2)12-7-9-13(10-8-12)18(4)17/h7-11H,1-4H3.
What are the key properties of N-methyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-2-ynamide?
N-methyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-2-ynamide has a molecular weight of 263.36 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-2-ynamide is sourced from PubChem (CID 146083763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).