N-[4-(3-aminoprop-1-ynyl)phenyl]-2-fluorobenzenesulfonamide

C15H13FN2O2S — CID 60814453

IUPACN-[4-(3-aminoprop-1-ynyl)phenyl]-2-fluorobenzenesulfonamide
SMILESNCC#Cc1ccc(NS(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C15H13FN2O2S/c16-14-5-1-2-6-15(14)21(19,20)18-13-9-7-12(8-10-13)4-3-11-17/h1-2,5-10,18H,11,17H2
InChIKeyKFLYPCIFHVLBSV-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.94
Rot. Bonds3

About N-[4-(3-aminoprop-1-ynyl)phenyl]-2-fluorobenzenesulfonamide

N-[4-(3-aminoprop-1-ynyl)phenyl]-2-fluorobenzenesulfonamide (PubChem CID 60814453) has the molecular formula C15H13FN2O2S and a molecular weight of 304.35 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)phenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)phenyl]-2-fluorobenzenesulfonamide
PubChem CID60814453
Molecular FormulaC15H13FN2O2S
Molecular Weight304.35 g/mol
Exact Mass304.07
IUPAC NameN-[4-(3-aminoprop-1-ynyl)phenyl]-2-fluorobenzenesulfonamide
SMILESNCC#Cc1ccc(NS(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C15H13FN2O2S/c16-14-5-1-2-6-15(14)21(19,20)18-13-9-7-12(8-10-13)4-3-11-17/h1-2,5-10,18H,11,17H2
InChIKeyKFLYPCIFHVLBSV-UHFFFAOYSA-N
XLogP1.94
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-N-(4-fluorophenyl)benzenesulfonamide
CID 60845512
N-[4-(3-aminoprop-1-ynyl)phenyl]thiophene-2-sulfonamide
CID 60814116
2-fluoro-N-[4-(methylaminomethyl)phenyl]benzenesulfonamide
CID 106911076
N-[4-[(2S)-butan-2-yl]phenyl]-2-fluorobenzenesulfonamide
CID 2697045
3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 60844800
N-(4-amino-3-methylphenyl)-2-fluorobenzenesulfonamide
CID 43604765
2-fluoro-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]benzenesulfonamide
CID 26267865
2-(aminomethyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 106060822
N-[4-(3-aminoprop-1-ynyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 60813276
4-[(2-fluorophenyl)sulfonylamino]-N,N-dimethylbenzamide
CID 24580823
4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689846
4-(3-aminoprop-1-ynyl)-2-fluoro-N-pyrazin-2-ylbenzenesulfonamide
CID 116529386

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-2-fluorobenzenesulfonamide (CID 60814453) is N-[4-(3-aminoprop-1-ynyl)phenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)phenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)phenyl]-2-fluorobenzenesulfonamide is NCC#Cc1ccc(NS(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)phenyl]-2-fluorobenzenesulfonamide?
The InChIKey is KFLYPCIFHVLBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2S/c16-14-5-1-2-6-15(14)21(19,20)18-13-9-7-12(8-10-13)4-3-11-17/h1-2,5-10,18H,11,17H2.
What are the key properties of N-[4-(3-aminoprop-1-ynyl)phenyl]-2-fluorobenzenesulfonamide?
N-[4-(3-aminoprop-1-ynyl)phenyl]-2-fluorobenzenesulfonamide has a molecular weight of 304.35 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)phenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 60814453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).