3,4-dimethyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzenesulfonamide

C21H23NO3S — CID 90577097

IUPAC3,4-dimethyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzenesulfonamide
SMILESC=CCc1ccccc1OCC#CCNS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C21H23NO3S/c1-4-9-19-10-5-6-11-21(19)25-15-8-7-14-22-26(23,24)20-13-12-17(2)18(3)16-20/h4-6,10-13,16,22H,1,9,14-15H2,2-3H3
InChIKeyFGOYQXCMMYKGKL-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.39
Rot. Bonds7

About 3,4-dimethyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzenesulfonamide

3,4-dimethyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzenesulfonamide (PubChem CID 90577097) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3,4-dimethyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzenesulfonamide
PubChem CID90577097
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name3,4-dimethyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzenesulfonamide
SMILESC=CCc1ccccc1OCC#CCNS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C21H23NO3S/c1-4-9-19-10-5-6-11-21(19)25-15-8-7-14-22-26(23,24)20-13-12-17(2)18(3)16-20/h4-6,10-13,16,22H,1,9,14-15H2,2-3H3
InChIKeyFGOYQXCMMYKGKL-UHFFFAOYSA-N
XLogP3.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]thiophene-2-sulfonamide
CID 90577113
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]methanesulfonamide
CID 90577075
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylbenzenesulfonamide
CID 90575722
methyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90577142
4-(diethylsulfamoyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576934
2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575454
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575717
4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575714
N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90575449
4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576870
N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 90575075
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576897

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzenesulfonamide (CID 90577097) is 3,4-dimethyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzenesulfonamide is C=CCc1ccccc1OCC#CCNS(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 3,4-dimethyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzenesulfonamide?
The InChIKey is FGOYQXCMMYKGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-4-9-19-10-5-6-11-21(19)25-15-8-7-14-22-26(23,24)20-13-12-17(2)18(3)16-20/h4-6,10-13,16,22H,1,9,14-15H2,2-3H3.
What are the key properties of 3,4-dimethyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzenesulfonamide?
3,4-dimethyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzenesulfonamide has a molecular weight of 369.49 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 90577097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).