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

C14H11FN2O2S — CID 82844472

IUPAC4-amino-N-(3-ethynylphenyl)-3-fluorobenzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2ccc(N)c(F)c2)c1
InChIInChI=1S/C14H11FN2O2S/c1-2-10-4-3-5-11(8-10)17-20(18,19)12-6-7-14(16)13(15)9-12/h1,3-9,17H,16H2
InChIKeyMAAXVIHKWIIHGR-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.19
Rot. Bonds3

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

4-amino-N-(3-ethynylphenyl)-3-fluorobenzenesulfonamide (PubChem CID 82844472) has the molecular formula C14H11FN2O2S and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-amino-N-(3-ethynylphenyl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(3-ethynylphenyl)-3-fluorobenzenesulfonamide
PubChem CID82844472
Molecular FormulaC14H11FN2O2S
Molecular Weight290.32 g/mol
Exact Mass290.05
IUPAC Name4-amino-N-(3-ethynylphenyl)-3-fluorobenzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2ccc(N)c(F)c2)c1
InChIInChI=1S/C14H11FN2O2S/c1-2-10-4-3-5-11(8-10)17-20(18,19)12-6-7-14(16)13(15)9-12/h1,3-9,17H,16H2
InChIKeyMAAXVIHKWIIHGR-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

3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide
CID 61111759
3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide
CID 61111579
4-amino-3-fluoro-N-(3-methoxyphenyl)benzenesulfonamide
CID 82843846
3-bromo-N-(3-ethynylphenyl)benzenesulfonamide
CID 16615708
4-amino-N-(2,6-difluorophenyl)-3-fluorobenzenesulfonamide
CID 82843706
3-amino-N-(3-ethynylphenyl)-5-methylbenzenesulfonamide
CID 61112716
2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide
CID 61111211
4-amino-N-(3-cyano-4-fluorophenyl)-3-fluorobenzenesulfonamide
CID 82845927
N-(3-ethynylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 31783498
N-(3-aminophenyl)-3,4-difluorobenzenesulfonamide
CID 43167024
6-chloro-N-(3-ethynylphenyl)pyridine-3-sulfonamide
CID 24689721
2-amino-4,6-dibromo-N-(3-ethynylphenyl)benzenesulfonamide
CID 61113465

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-ethynylphenyl)-3-fluorobenzenesulfonamide?
The IUPAC name of 4-amino-N-(3-ethynylphenyl)-3-fluorobenzenesulfonamide (CID 82844472) is 4-amino-N-(3-ethynylphenyl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(3-ethynylphenyl)-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-amino-N-(3-ethynylphenyl)-3-fluorobenzenesulfonamide is C#Cc1cccc(NS(=O)(=O)c2ccc(N)c(F)c2)c1.
What is the InChIKey of 4-amino-N-(3-ethynylphenyl)-3-fluorobenzenesulfonamide?
The InChIKey is MAAXVIHKWIIHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O2S/c1-2-10-4-3-5-11(8-10)17-20(18,19)12-6-7-14(16)13(15)9-12/h1,3-9,17H,16H2.
What are the key properties of 4-amino-N-(3-ethynylphenyl)-3-fluorobenzenesulfonamide?
4-amino-N-(3-ethynylphenyl)-3-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 4-amino-N-(3-ethynylphenyl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 82844472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).