N-but-2-ynyl-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide

C19H21NO4S — CID 134969151

IUPACN-but-2-ynyl-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide
SMILESCC#CCN(c1cc(OC)cc(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO4S/c1-5-6-11-20(16-12-17(23-3)14-18(13-16)24-4)25(21,22)19-9-7-15(2)8-10-19/h7-10,12-14H,11H2,1-4H3
InChIKeyXKOIUZHCNGMPSW-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.23
Rot. Bonds6

About N-but-2-ynyl-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide

N-but-2-ynyl-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide (PubChem CID 134969151) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-but-2-ynyl-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-but-2-ynyl-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide
PubChem CID134969151
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC NameN-but-2-ynyl-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide
SMILESCC#CCN(c1cc(OC)cc(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO4S/c1-5-6-11-20(16-12-17(23-3)14-18(13-16)24-4)25(21,22)19-9-7-15(2)8-10-19/h7-10,12-14H,11H2,1-4H3
InChIKeyXKOIUZHCNGMPSW-UHFFFAOYSA-N
XLogP3.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromophenyl)methyl]-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide
CID 166067938
N-[(3,5-dimethoxyphenyl)methyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 46021875
N-(3,5-dimethoxyphenyl)-N-(2,5-dimethylphenyl)-4-methylbenzenesulfonamide
CID 10319439
N-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 35766206
N-(3,5-dimethylphenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 94622750
N-[(2,4-difluorophenyl)methyl]-N-(3-methoxyphenyl)-4-methylbenzenesulfonamide
CID 46021806
methyl (2S)-2-[but-2-ynyl-(4-methylphenyl)sulfonylamino]but-3-enoate
CID 44521580
N-(4-ethylphenyl)-3,5-dimethoxy-N-(4-methylphenyl)sulfonylbenzamide
CID 19211422
N-(4-bromophenyl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46022175
ethyl (E)-2-[(4-methoxy-N-(4-methylphenyl)sulfonylanilino)methyl]but-2-enoate
CID 53381876
N-but-2-ynyl-N-[(2,3-dibutylcycloprop-2-en-1-yl)methyl]-4-methylbenzenesulfonamide
CID 46862062
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42841619

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-but-2-ynyl-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide (CID 134969151) is N-but-2-ynyl-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-but-2-ynyl-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-but-2-ynyl-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide is CC#CCN(c1cc(OC)cc(OC)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-but-2-ynyl-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide?
The InChIKey is XKOIUZHCNGMPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-5-6-11-20(16-12-17(23-3)14-18(13-16)24-4)25(21,22)19-9-7-15(2)8-10-19/h7-10,12-14H,11H2,1-4H3.
What are the key properties of N-but-2-ynyl-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide?
N-but-2-ynyl-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide has a molecular weight of 359.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-N-(3,5-dimethoxyphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 134969151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).