N-[4-hydroxy-4-(4-methylphenyl)but-2-ynyl]-4-methylbenzenesulfonamide

C18H19NO3S — CID 46854177

IUPACN-[4-hydroxy-4-(4-methylphenyl)but-2-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(C(O)C#CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H19NO3S/c1-14-5-9-16(10-6-14)18(20)4-3-13-19-23(21,22)17-11-7-15(2)8-12-17/h5-12,18-20H,13H2,1-2H3
InChIKeyFTBBFGOYJQKCHM-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.32
Rot. Bonds4

About N-[4-hydroxy-4-(4-methylphenyl)but-2-ynyl]-4-methylbenzenesulfonamide

N-[4-hydroxy-4-(4-methylphenyl)but-2-ynyl]-4-methylbenzenesulfonamide (PubChem CID 46854177) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-[4-hydroxy-4-(4-methylphenyl)but-2-ynyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-hydroxy-4-(4-methylphenyl)but-2-ynyl]-4-methylbenzenesulfonamide
PubChem CID46854177
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC NameN-[4-hydroxy-4-(4-methylphenyl)but-2-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(C(O)C#CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H19NO3S/c1-14-5-9-16(10-6-14)18(20)4-3-13-19-23(21,22)17-11-7-15(2)8-12-17/h5-12,18-20H,13H2,1-2H3
InChIKeyFTBBFGOYJQKCHM-UHFFFAOYSA-N
XLogP2.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-hydroxy-4-(1-methylindol-3-yl)but-2-ynyl]-4-methylbenzenesulfonamide
CID 46914951
N-[4-(dimethylamino)but-2-ynyl]-4-methylbenzenesulfonamide
CID 71792434
N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 141352763
4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]hex-3-ynyl]benzenesulfonamide
CID 100943896
N-(hydroxymethyl)-4-methylbenzenesulfonamide;methane
CID 161281270
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032646
N-[3-(4-acetylphenyl)prop-2-ynyl]-4-methylbenzenesulfonamide
CID 90553317
4-(4-methylphenyl)sulfonyl-1-naphthalen-2-ylbut-2-yn-1-ol
CID 101160197
N'-hydroxy-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanimidamide
CID 76953347
N-(bromomethyl)-4-methylbenzenesulfonamide
CID 20609777
(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-4-(4-methylphenyl)but-2-ynyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-hydroxy-4-(4-methylphenyl)but-2-ynyl]-4-methylbenzenesulfonamide (CID 46854177) is N-[4-hydroxy-4-(4-methylphenyl)but-2-ynyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-hydroxy-4-(4-methylphenyl)but-2-ynyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-hydroxy-4-(4-methylphenyl)but-2-ynyl]-4-methylbenzenesulfonamide is Cc1ccc(C(O)C#CCNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[4-hydroxy-4-(4-methylphenyl)but-2-ynyl]-4-methylbenzenesulfonamide?
The InChIKey is FTBBFGOYJQKCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-14-5-9-16(10-6-14)18(20)4-3-13-19-23(21,22)17-11-7-15(2)8-12-17/h5-12,18-20H,13H2,1-2H3.
What are the key properties of N-[4-hydroxy-4-(4-methylphenyl)but-2-ynyl]-4-methylbenzenesulfonamide?
N-[4-hydroxy-4-(4-methylphenyl)but-2-ynyl]-4-methylbenzenesulfonamide has a molecular weight of 329.42 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-4-(4-methylphenyl)but-2-ynyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 46854177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).