3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide

C11H10N4O3S2 — CID 114913929

IUPAC3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nnns1)c1cccc(C#CCCO)c1
InChIInChI=1S/C11H10N4O3S2/c16-7-2-1-4-9-5-3-6-10(8-9)20(17,18)13-11-12-14-15-19-11/h3,5-6,8,16H,2,7H2,(H,12,13,15)
InChIKeyMOPCIEMAZUAXGK-UHFFFAOYSA-N
MW310.36 g/mol
LogP0.47
Rot. Bonds4

About 3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide

3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide (PubChem CID 114913929) has the molecular formula C11H10N4O3S2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide
PubChem CID114913929
Molecular FormulaC11H10N4O3S2
Molecular Weight310.36 g/mol
Exact Mass310.02
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nnns1)c1cccc(C#CCCO)c1
InChIInChI=1S/C11H10N4O3S2/c16-7-2-1-4-9-5-3-6-10(8-9)20(17,18)13-11-12-14-15-19-11/h3,5-6,8,16H,2,7H2,(H,12,13,15)
InChIKeyMOPCIEMAZUAXGK-UHFFFAOYSA-N
XLogP0.47
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114913909
3-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913905
3-(4-hydroxybut-1-ynyl)-N-methylbenzenesulfonamide
CID 60824271
3-(3-hydroxyprop-1-ynyl)-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 60823229
3-(4-hydroxybut-1-ynyl)-N-piperidin-1-ylbenzenesulfonamide
CID 83015509
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60822722
N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60823071
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-3-methylbenzenesulfonamide
CID 60814764
4-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913885
2-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfonylamino]-N-methylpropanamide
CID 61466477
3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 60843908
3-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzenesulfonamide
CID 60823700

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide (CID 114913929) is 3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1nnns1)c1cccc(C#CCCO)c1.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide?
The InChIKey is MOPCIEMAZUAXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S2/c16-7-2-1-4-9-5-3-6-10(8-9)20(17,18)13-11-12-14-15-19-11/h3,5-6,8,16H,2,7H2,(H,12,13,15).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide?
3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide has a molecular weight of 310.36 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-(thiatriazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 114913929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).