4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide

C15H18N2O3S — CID 80716198

IUPAC4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)NC2CC3CCC2O3)cc1
InChIInChI=1S/C15H18N2O3S/c16-9-1-2-11-3-6-13(7-4-11)21(18,19)17-14-10-12-5-8-15(14)20-12/h3-4,6-7,12,14-15,17H,5,8-10,16H2
InChIKeyIOEQWHXKKHRDDZ-UHFFFAOYSA-N
MW306.39 g/mol
LogP0.60
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide

4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (PubChem CID 80716198) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
PubChem CID80716198
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)NC2CC3CCC2O3)cc1
InChIInChI=1S/C15H18N2O3S/c16-9-1-2-11-3-6-13(7-4-11)21(18,19)17-14-10-12-5-8-15(14)20-12/h3-4,6-7,12,14-15,17H,5,8-10,16H2
InChIKeyIOEQWHXKKHRDDZ-UHFFFAOYSA-N
XLogP0.60
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide (CID 80716198) is 4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is NCC#Cc1ccc(S(=O)(=O)NC2CC3CCC2O3)cc1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
The InChIKey is IOEQWHXKKHRDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c16-9-1-2-11-3-6-13(7-4-11)21(18,19)17-14-10-12-5-8-15(14)20-12/h3-4,6-7,12,14-15,17H,5,8-10,16H2.
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide has a molecular weight of 306.39 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide is sourced from PubChem (CID 80716198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).