5-(3-aminoprop-1-ynyl)-2-methoxy-N-(oxolan-3-yl)benzenesulfonamide

C14H18N2O4S — CID 80713056

IUPAC5-(3-aminoprop-1-ynyl)-2-methoxy-N-(oxolan-3-yl)benzenesulfonamide
SMILESCOc1ccc(C#CCN)cc1S(=O)(=O)NC1CCOC1
InChIInChI=1S/C14H18N2O4S/c1-19-13-5-4-11(3-2-7-15)9-14(13)21(17,18)16-12-6-8-20-10-12/h4-5,9,12,16H,6-8,10,15H2,1H3
InChIKeyHVSDXMYCCAWUCC-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.07
Rot. Bonds4

About 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(oxolan-3-yl)benzenesulfonamide

5-(3-aminoprop-1-ynyl)-2-methoxy-N-(oxolan-3-yl)benzenesulfonamide (PubChem CID 80713056) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(oxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-2-methoxy-N-(oxolan-3-yl)benzenesulfonamide
PubChem CID80713056
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name5-(3-aminoprop-1-ynyl)-2-methoxy-N-(oxolan-3-yl)benzenesulfonamide
SMILESCOc1ccc(C#CCN)cc1S(=O)(=O)NC1CCOC1
InChIInChI=1S/C14H18N2O4S/c1-19-13-5-4-11(3-2-7-15)9-14(13)21(17,18)16-12-6-8-20-10-12/h4-5,9,12,16H,6-8,10,15H2,1H3
InChIKeyHVSDXMYCCAWUCC-UHFFFAOYSA-N
XLogP0.07
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(oxolan-3-yl)benzenesulfonamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(oxolan-3-yl)benzenesulfonamide (CID 80713056) is 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(oxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(oxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(oxolan-3-yl)benzenesulfonamide is COc1ccc(C#CCN)cc1S(=O)(=O)NC1CCOC1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(oxolan-3-yl)benzenesulfonamide?
The InChIKey is HVSDXMYCCAWUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-19-13-5-4-11(3-2-7-15)9-14(13)21(17,18)16-12-6-8-20-10-12/h4-5,9,12,16H,6-8,10,15H2,1H3.
What are the key properties of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(oxolan-3-yl)benzenesulfonamide?
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(oxolan-3-yl)benzenesulfonamide has a molecular weight of 310.38 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-(oxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 80713056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).