4-(3-aminoprop-1-ynyl)-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide

C13H14FN3O3S — CID 106197583

IUPAC4-(3-aminoprop-1-ynyl)-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)NC2CNC(=O)C2)cc1F
InChIInChI=1S/C13H14FN3O3S/c14-12-7-11(4-3-9(12)2-1-5-15)21(19,20)17-10-6-13(18)16-8-10/h3-4,7,10,17H,5-6,8,15H2,(H,16,18)
InChIKeyXYEREAZKPCYWQF-UHFFFAOYSA-N
MW311.34 g/mol
LogP-0.70
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide

4-(3-aminoprop-1-ynyl)-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide (PubChem CID 106197583) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
PubChem CID106197583
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name4-(3-aminoprop-1-ynyl)-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)NC2CNC(=O)C2)cc1F
InChIInChI=1S/C13H14FN3O3S/c14-12-7-11(4-3-9(12)2-1-5-15)21(19,20)17-10-6-13(18)16-8-10/h3-4,7,10,17H,5-6,8,15H2,(H,16,18)
InChIKeyXYEREAZKPCYWQF-UHFFFAOYSA-N
XLogP-0.70
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-5-fluoro-N-(5-oxopyrrolidin-3-yl)benzamide
CID 106197553
2-(3-aminoprop-1-ynyl)-N-(6-oxopiperidin-3-yl)benzenesulfonamide
CID 63661457
3-amino-4-methyl-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106181069
3-amino-4-chloro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106181167
4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide
CID 107652419
3-amino-4-nitro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106197698
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 107652609
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiadiazol-5-yl)benzenesulfonamide
CID 107652863
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methyltetrazol-5-yl)benzenesulfonamide
CID 107652797
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(5-oxopyrrolidin-3-yl)benzamide
CID 106197528
4-(3-aminoprop-1-ynyl)-N,N-diethyl-3-fluorobenzenesulfonamide
CID 107652309
3-(2-fluoro-4-piperidin-1-ylsulfonylphenyl)prop-2-yn-1-amine
CID 107652358

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide (CID 106197583) is 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide is NCC#Cc1ccc(S(=O)(=O)NC2CNC(=O)C2)cc1F.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide?
The InChIKey is XYEREAZKPCYWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c14-12-7-11(4-3-9(12)2-1-5-15)21(19,20)17-10-6-13(18)16-8-10/h3-4,7,10,17H,5-6,8,15H2,(H,16,18).
What are the key properties of 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide has a molecular weight of 311.34 g/mol, XLogP of -0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(5-oxopyrrolidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 106197583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).