N-(1,4-dioxan-2-ylmethyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide

C14H17NO5S — CID 61023978

IUPACN-(1,4-dioxan-2-ylmethyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESO=S(=O)(NCC1COCCO1)c1ccccc1C#CCO
InChIInChI=1S/C14H17NO5S/c16-7-3-5-12-4-1-2-6-14(12)21(17,18)15-10-13-11-19-8-9-20-13/h1-2,4,6,13,15-16H,7-11H2
InChIKeyWIKQZOXSJADKGQ-UHFFFAOYSA-N
MW311.36 g/mol
LogP-0.28
Rot. Bonds4

About N-(1,4-dioxan-2-ylmethyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide

N-(1,4-dioxan-2-ylmethyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide (PubChem CID 61023978) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
PubChem CID61023978
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESO=S(=O)(NCC1COCCO1)c1ccccc1C#CCO
InChIInChI=1S/C14H17NO5S/c16-7-3-5-12-4-1-2-6-14(12)21(17,18)15-10-13-11-19-8-9-20-13/h1-2,4,6,13,15-16H,7-11H2
InChIKeyWIKQZOXSJADKGQ-UHFFFAOYSA-N
XLogP-0.28
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,4-dioxan-2-ylmethyl)-2-(ethylaminomethyl)benzenesulfonamide
CID 106016670
2-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide
CID 61023716
N-(2,2-dimethylpropyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 61168671
N-butyl-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60822753
2-(3-hydroxyprop-1-ynyl)-N-(2-sulfamoylethyl)benzenesulfonamide
CID 60844580
2-(3-hydroxyprop-1-ynyl)-N',N'-dimethylbenzenesulfonohydrazide
CID 83023747
N-(1,4-dioxan-2-ylmethyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 106016685
4-[[2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]butanamide
CID 60863085
4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54908030
4-amino-2-bromo-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54908255
3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide
CID 107343258
4-(1,4-dioxan-2-ylmethylsulfamoyl)-3-fluorobenzoic acid
CID 79177670

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide (CID 61023978) is N-(1,4-dioxan-2-ylmethyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide is O=S(=O)(NCC1COCCO1)c1ccccc1C#CCO.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The InChIKey is WIKQZOXSJADKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c16-7-3-5-12-4-1-2-6-14(12)21(17,18)15-10-13-11-19-8-9-20-13/h1-2,4,6,13,15-16H,7-11H2.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
N-(1,4-dioxan-2-ylmethyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide has a molecular weight of 311.36 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide is sourced from PubChem (CID 61023978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).