4-(3-aminoprop-1-ynyl)-N-(1,2-oxazol-4-yl)benzenesulfonamide

C12H11N3O3S — CID 62913617

IUPAC4-(3-aminoprop-1-ynyl)-N-(1,2-oxazol-4-yl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)Nc2cnoc2)cc1
InChIInChI=1S/C12H11N3O3S/c13-7-1-2-10-3-5-12(6-4-10)19(16,17)15-11-8-14-18-9-11/h3-6,8-9,15H,7,13H2
InChIKeyOFGJFQGOMPQTFE-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.79
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-N-(1,2-oxazol-4-yl)benzenesulfonamide

4-(3-aminoprop-1-ynyl)-N-(1,2-oxazol-4-yl)benzenesulfonamide (PubChem CID 62913617) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-(1,2-oxazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-(1,2-oxazol-4-yl)benzenesulfonamide
PubChem CID62913617
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name4-(3-aminoprop-1-ynyl)-N-(1,2-oxazol-4-yl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)Nc2cnoc2)cc1
InChIInChI=1S/C12H11N3O3S/c13-7-1-2-10-3-5-12(6-4-10)19(16,17)15-11-8-14-18-9-11/h3-6,8-9,15H,7,13H2
InChIKeyOFGJFQGOMPQTFE-UHFFFAOYSA-N
XLogP0.79
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.79
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-(1,2-oxazol-4-yl)benzenesulfonamide
CID 54340665
4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 60844825
N-(1,2-oxazol-4-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 62902953
4-(3-aminoprop-1-ynyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 65480976
4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 54926490
4-(3-aminoprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 116787704
4-(3-aminoprop-1-ynyl)-N-cyclopentylbenzenesulfonamide
CID 60844096
3-amino-N-(1,2-oxazol-4-yl)benzenesulfonamide
CID 62903638
4-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 60846057
5-(3-aminoprop-1-ynyl)-2-methyl-N-(1,2-oxazol-4-yl)benzamide
CID 65309930
4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide
CID 60845155
3-bromo-N-(1,2-oxazol-4-yl)benzenesulfonamide
CID 62399730

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(1,2-oxazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(1,2-oxazol-4-yl)benzenesulfonamide (CID 62913617) is 4-(3-aminoprop-1-ynyl)-N-(1,2-oxazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-(1,2-oxazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-(1,2-oxazol-4-yl)benzenesulfonamide is NCC#Cc1ccc(S(=O)(=O)Nc2cnoc2)cc1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-(1,2-oxazol-4-yl)benzenesulfonamide?
The InChIKey is OFGJFQGOMPQTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c13-7-1-2-10-3-5-12(6-4-10)19(16,17)15-11-8-14-18-9-11/h3-6,8-9,15H,7,13H2.
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-(1,2-oxazol-4-yl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-N-(1,2-oxazol-4-yl)benzenesulfonamide has a molecular weight of 277.31 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-(1,2-oxazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 62913617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).