4-but-2-ynoxy-2,5-dimethylbenzenesulfonamide

C12H15NO3S — CID 82912944

IUPAC4-but-2-ynoxy-2,5-dimethylbenzenesulfonamide
SMILESCC#CCOc1cc(C)c(S(N)(=O)=O)cc1C
InChIInChI=1S/C12H15NO3S/c1-4-5-6-16-11-7-10(3)12(8-9(11)2)17(13,14)15/h7-8H,6H2,1-3H3,(H2,13,14,15)
InChIKeyNLWKMLZEGYVMGD-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.35
Rot. Bonds3

About 4-but-2-ynoxy-2,5-dimethylbenzenesulfonamide

4-but-2-ynoxy-2,5-dimethylbenzenesulfonamide (PubChem CID 82912944) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-but-2-ynoxy-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-but-2-ynoxy-2,5-dimethylbenzenesulfonamide
PubChem CID82912944
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name4-but-2-ynoxy-2,5-dimethylbenzenesulfonamide
SMILESCC#CCOc1cc(C)c(S(N)(=O)=O)cc1C
InChIInChI=1S/C12H15NO3S/c1-4-5-6-16-11-7-10(3)12(8-9(11)2)17(13,14)15/h7-8H,6H2,1-3H3,(H2,13,14,15)
InChIKeyNLWKMLZEGYVMGD-UHFFFAOYSA-N
XLogP1.35
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.35
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

4-(2-methoxyethoxy)-2,5-dimethylbenzenesulfonamide
CID 43164561
4-but-2-ynoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 82921176
5-bromo-2-but-2-ynoxy-3-methylbenzenesulfonamide
CID 82914496
4-but-2-ynoxy-2-methyl-5-propan-2-ylbenzenesulfonyl chloride
CID 82909797
4-but-2-ynoxy-2,3-dichlorobenzenesulfonamide
CID 82912289
4-but-2-ynoxy-3-sulfamoylbenzoic acid
CID 82921556
2,4,5-trimethylbenzenesulfonamide
CID 961422
4,5-dimethoxy-2-methylbenzenesulfonamide
CID 35299033
4-[(3-chlorophenyl)methoxy]-2,5-dimethylbenzenesulfonamide
CID 43342532
N-[2-(2,5-dimethyl-4-sulfamoylphenoxy)ethyl]propanamide
CID 110315366
2,5-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide
CID 82911452
2,5-dimethyl-4-pentan-2-yloxybenzenesulfonamide
CID 107896256

Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxy-2,5-dimethylbenzenesulfonamide?
The IUPAC name of 4-but-2-ynoxy-2,5-dimethylbenzenesulfonamide (CID 82912944) is 4-but-2-ynoxy-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-but-2-ynoxy-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for 4-but-2-ynoxy-2,5-dimethylbenzenesulfonamide is CC#CCOc1cc(C)c(S(N)(=O)=O)cc1C.
What is the InChIKey of 4-but-2-ynoxy-2,5-dimethylbenzenesulfonamide?
The InChIKey is NLWKMLZEGYVMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-4-5-6-16-11-7-10(3)12(8-9(11)2)17(13,14)15/h7-8H,6H2,1-3H3,(H2,13,14,15).
What are the key properties of 4-but-2-ynoxy-2,5-dimethylbenzenesulfonamide?
4-but-2-ynoxy-2,5-dimethylbenzenesulfonamide has a molecular weight of 253.32 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 82912944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).