4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide

C18H19NO3S — CID 90553137

IUPAC4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NCC#Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C18H19NO3S/c1-3-15-8-12-18(13-9-15)23(20,21)19-14-4-5-16-6-10-17(22-2)11-7-16/h6-13,19H,3,14H2,1-2H3
InChIKeyBLMQXOJEUUMACW-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.59
Rot. Bonds5

About 4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide

4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide (PubChem CID 90553137) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
PubChem CID90553137
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)NCC#Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C18H19NO3S/c1-3-15-8-12-18(13-9-15)23(20,21)19-14-4-5-16-6-10-17(22-2)11-7-16/h6-13,19H,3,14H2,1-2H3
InChIKeyBLMQXOJEUUMACW-UHFFFAOYSA-N
XLogP2.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.59
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-[3-(4-methoxyphenyl)prop-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90553121
N-[4-[3-(4-methoxyphenyl)prop-2-ynylsulfamoyl]phenyl]acetamide
CID 90553087
4-methoxy-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90554569
4-fluoro-N-[3-(4-fluorophenyl)prop-2-ynyl]benzenesulfonamide
CID 90552730
1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-4-methoxybenzene
CID 90553096
N-[2-[(4-ethylphenyl)sulfonylamino]ethyl]-2-(4-methoxyphenyl)acetamide
CID 108571060
N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 27511343
1-ethyl-4-[6-(4-methoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 54570199
4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 2164945
4-ethylsulfonyl-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 55915922
4-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide
CID 26527057
methyl 4-[(4-methoxyphenyl)methylsulfamoyl]benzoate
CID 26527056

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide?
The IUPAC name of 4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide (CID 90553137) is 4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide.
What is the SMILES notation for 4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide?
The canonical SMILES for 4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide is CCc1ccc(S(=O)(=O)NCC#Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide?
The InChIKey is BLMQXOJEUUMACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-3-15-8-12-18(13-9-15)23(20,21)19-14-4-5-16-6-10-17(22-2)11-7-16/h6-13,19H,3,14H2,1-2H3.
What are the key properties of 4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide?
4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide has a molecular weight of 329.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[3-(4-methoxyphenyl)prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 90553137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).