3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide

C15H21NO3S — CID 61466225

IUPAC3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
SMILESCCC(C)C(C)NS(=O)(=O)c1cccc(C#CCO)c1
InChIInChI=1S/C15H21NO3S/c1-4-12(2)13(3)16-20(18,19)15-9-5-7-14(11-15)8-6-10-17/h5,7,9,11-13,16-17H,4,10H2,1-3H3
InChIKeyPBHWYVNBQSIDLP-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.74
Rot. Bonds5

About 3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide

3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide (PubChem CID 61466225) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
PubChem CID61466225
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
SMILESCCC(C)C(C)NS(=O)(=O)c1cccc(C#CCO)c1
InChIInChI=1S/C15H21NO3S/c1-4-12(2)13(3)16-20(18,19)15-9-5-7-14(11-15)8-6-10-17/h5,7,9,11-13,16-17H,4,10H2,1-3H3
InChIKeyPBHWYVNBQSIDLP-UHFFFAOYSA-N
XLogP1.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.74
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

3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61466672
N-(1-cyclopropylethyl)-3-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 54926250
N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 64598282
3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60823010
3-amino-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 54950145
3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958246
3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60824271
3-(3-hydroxyprop-1-ynyl)-N-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 60824132
2-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N-methylpropanamide
CID 61466477
N-(4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823219
3-(3-hydroxyprop-1-ynyl)-N-(4-methylpiperazin-1-yl)benzenesulfonamide
CID 83015854
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 60845276

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide (CID 61466225) is 3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide is CCC(C)C(C)NS(=O)(=O)c1cccc(C#CCO)c1.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide?
The InChIKey is PBHWYVNBQSIDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-4-12(2)13(3)16-20(18,19)15-9-5-7-14(11-15)8-6-10-17/h5,7,9,11-13,16-17H,4,10H2,1-3H3.
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide?
3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide has a molecular weight of 295.40 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-N-(3-methylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 61466225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).