N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]oxane-4-sulfonamide

C12H16N2O4S2 — CID 62048099

IUPACN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]oxane-4-sulfonamide
SMILESO=S(=O)(Nc1ncc(C#CCCO)s1)C1CCOCC1
InChIInChI=1S/C12H16N2O4S2/c15-6-2-1-3-10-9-13-12(19-10)14-20(16,17)11-4-7-18-8-5-11/h9,11,15H,2,4-8H2,(H,13,14)
InChIKeyLQNGZSMAZLYSKR-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.80
Rot. Bonds4

About N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]oxane-4-sulfonamide

N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]oxane-4-sulfonamide (PubChem CID 62048099) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]oxane-4-sulfonamide.

Molecular Properties

Compound NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]oxane-4-sulfonamide
PubChem CID62048099
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]oxane-4-sulfonamide
SMILESO=S(=O)(Nc1ncc(C#CCCO)s1)C1CCOCC1
InChIInChI=1S/C12H16N2O4S2/c15-6-2-1-3-10-9-13-12(19-10)14-20(16,17)11-4-7-18-8-5-11/h9,11,15H,2,4-8H2,(H,13,14)
InChIKeyLQNGZSMAZLYSKR-UHFFFAOYSA-N
XLogP0.80
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]oxane-4-sulfonamide?
The IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]oxane-4-sulfonamide (CID 62048099) is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]oxane-4-sulfonamide.
What is the SMILES notation for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]oxane-4-sulfonamide?
The canonical SMILES for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]oxane-4-sulfonamide is O=S(=O)(Nc1ncc(C#CCCO)s1)C1CCOCC1.
What is the InChIKey of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]oxane-4-sulfonamide?
The InChIKey is LQNGZSMAZLYSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c15-6-2-1-3-10-9-13-12(19-10)14-20(16,17)11-4-7-18-8-5-11/h9,11,15H,2,4-8H2,(H,13,14).
What are the key properties of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]oxane-4-sulfonamide?
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]oxane-4-sulfonamide has a molecular weight of 316.40 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]oxane-4-sulfonamide is sourced from PubChem (CID 62048099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).