3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide

C14H11FN2O2S — CID 61111759

IUPAC3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2ccc(F)c(N)c2)c1
InChIInChI=1S/C14H11FN2O2S/c1-2-10-4-3-5-11(8-10)17-20(18,19)12-6-7-13(15)14(16)9-12/h1,3-9,17H,16H2
InChIKeyTXXVRXVNMATIRS-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.19
Rot. Bonds3

About 3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide

3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide (PubChem CID 61111759) has the molecular formula C14H11FN2O2S and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide
PubChem CID61111759
Molecular FormulaC14H11FN2O2S
Molecular Weight290.32 g/mol
Exact Mass290.05
IUPAC Name3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2ccc(F)c(N)c2)c1
InChIInChI=1S/C14H11FN2O2S/c1-2-10-4-3-5-11(8-10)17-20(18,19)12-6-7-13(15)14(16)9-12/h1,3-9,17H,16H2
InChIKeyTXXVRXVNMATIRS-UHFFFAOYSA-N
XLogP2.19
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzenesulfonamide, 4-methyl-N-phenyl-
CID 2456
N-(4-butylphenyl)-4-fluorobenzenesulfonamide
CID 2843133
N-(3,4-Dimethylphenyl)-4-fluorobenzenesulfonamide
CID 295161
N-(3-(3-aminopropyl)phenyl)benzenesulfonamide
CID 11849197
N-(3-fluorophenyl)-1-phenylmethanesulfonamide
CID 872253
4-fluoro-N-(2-methylphenyl)benzenesulfonamide
CID 668798
N-(3,5-dimethylphenyl)-4-fluorobenzenesulfonamide
CID 711101
Benzenesulfono-o-toluidide
CID 87657
4-Methyl-N-(3-methylphenyl)benzenesulfonamide
CID 201604
4-Amino-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide
CID 232765
N-(2,5-Dimethylphenyl)benzenesulfonamide
CID 577858
p-Toluenesulfonanilide, 4'-fluoro-
CID 853960

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide (CID 61111759) is 3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide is C#Cc1cccc(NS(=O)(=O)c2ccc(F)c(N)c2)c1.
What is the InChIKey of 3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide?
The InChIKey is TXXVRXVNMATIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O2S/c1-2-10-4-3-5-11(8-10)17-20(18,19)12-6-7-13(15)14(16)9-12/h1,3-9,17H,16H2.
What are the key properties of 3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide?
3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide has a molecular weight of 290.32 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 61111759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).