5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzenesulfonamide

C14H17NO3S2 — CID 103064479

IUPAC5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzenesulfonamide
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)NC1CCSC1
InChIInChI=1S/C14H17NO3S2/c1-11-4-5-12(3-2-7-16)9-14(11)20(17,18)15-13-6-8-19-10-13/h4-5,9,13,15-16H,6-8,10H2,1H3
InChIKeyDRMBFDAMRZLEST-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.12
Rot. Bonds3

About 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzenesulfonamide

5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzenesulfonamide (PubChem CID 103064479) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzenesulfonamide
PubChem CID103064479
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzenesulfonamide
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)NC1CCSC1
InChIInChI=1S/C14H17NO3S2/c1-11-4-5-12(3-2-7-16)9-14(11)20(17,18)15-13-6-8-19-10-13/h4-5,9,13,15-16H,6-8,10H2,1H3
InChIKeyDRMBFDAMRZLEST-UHFFFAOYSA-N
XLogP1.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-5-(4-hydroxybut-1-ynyl)-2-methylbenzenesulfonamide
CID 60824735
5-(3-hydroxyprop-1-ynyl)-N',N',2-trimethylbenzenesulfonohydrazide
CID 83023485
N-tert-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822707
4-methyl-3-(thian-3-ylsulfamoyl)benzoic acid
CID 104655157
(E)-3-[4-methyl-3-(thiolan-3-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 103064573
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 83015385
3-(4-methyl-3-thiomorpholin-4-ylsulfonylphenyl)prop-2-yn-1-ol
CID 60823863
N-butyl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60822755
5-(aminomethyl)-2,4-dimethyl-N-(thiolan-3-yl)benzenesulfonamide
CID 106086279
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylcyclobutyl)benzenesulfonamide
CID 116529174
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 63228015
1-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]sulfonylpyrrolidine-3,4-diol
CID 106673160

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzenesulfonamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzenesulfonamide (CID 103064479) is 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzenesulfonamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzenesulfonamide is Cc1ccc(C#CCO)cc1S(=O)(=O)NC1CCSC1.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzenesulfonamide?
The InChIKey is DRMBFDAMRZLEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-11-4-5-12(3-2-7-16)9-14(11)20(17,18)15-13-6-8-19-10-13/h4-5,9,13,15-16H,6-8,10H2,1H3.
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzenesulfonamide?
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzenesulfonamide has a molecular weight of 311.43 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(thiolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 103064479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).