N-(2,3-dimethylbutyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide

C16H23NO3S — CID 64598283

IUPACN-(2,3-dimethylbutyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)C(C)C)c(C#CCO)c1
InChIInChI=1S/C16H23NO3S/c1-12(2)14(4)11-17-21(19,20)16-8-7-13(3)10-15(16)6-5-9-18/h7-8,10,12,14,17-18H,9,11H2,1-4H3
InChIKeySKCAIFMIUHIMGF-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.91
Rot. Bonds5

About N-(2,3-dimethylbutyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide

N-(2,3-dimethylbutyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide (PubChem CID 64598283) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-(2,3-dimethylbutyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dimethylbutyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
PubChem CID64598283
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-(2,3-dimethylbutyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)C(C)C)c(C#CCO)c1
InChIInChI=1S/C16H23NO3S/c1-12(2)14(4)11-17-21(19,20)16-8-7-13(3)10-15(16)6-5-9-18/h7-8,10,12,14,17-18H,9,11H2,1-4H3
InChIKeySKCAIFMIUHIMGF-UHFFFAOYSA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.91
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

2-(3-hydroxyprop-1-ynyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824572
N-butyl-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 54926813
N-[2-[[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfonylamino]ethyl]acetamide
CID 60844582
N-(2-ethoxyethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 60844392
2-(3-hydroxyprop-1-ynyl)-4-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60823324
N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 64598282
2-(3-aminoprop-1-ynyl)-4-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60844140
N-(2-hydroxyethyl)-2-(3-hydroxyprop-1-ynyl)-N,4-dimethylbenzenesulfonamide
CID 54879955
2-(3-hydroxyprop-1-ynyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63963966
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)benzenesulfonamide
CID 54926247
N,N-bis(cyanomethyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 60822605
3-(5-methyl-2-morpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60822863

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylbutyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2,3-dimethylbutyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide (CID 64598283) is N-(2,3-dimethylbutyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2,3-dimethylbutyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2,3-dimethylbutyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(C)C(C)C)c(C#CCO)c1.
What is the InChIKey of N-(2,3-dimethylbutyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide?
The InChIKey is SKCAIFMIUHIMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12(2)14(4)11-17-21(19,20)16-8-7-13(3)10-15(16)6-5-9-18/h7-8,10,12,14,17-18H,9,11H2,1-4H3.
What are the key properties of N-(2,3-dimethylbutyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide?
N-(2,3-dimethylbutyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide has a molecular weight of 309.43 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylbutyl)-2-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 64598283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).