3-amino-N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide

C13H13FN2O4S — CID 114837025

IUPAC3-amino-N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(O)c(N)c2)ccc1F
InChIInChI=1S/C13H13FN2O4S/c1-20-13-6-8(2-4-10(13)14)16-21(18,19)9-3-5-12(17)11(15)7-9/h2-7,16-17H,15H2,1H3
InChIKeyYBPHDGPMVWNNPJ-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.92
Rot. Bonds4

About 3-amino-N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide

3-amino-N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide (PubChem CID 114837025) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-amino-N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide
PubChem CID114837025
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Name3-amino-N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(O)c(N)c2)ccc1F
InChIInChI=1S/C13H13FN2O4S/c1-20-13-6-8(2-4-10(13)14)16-21(18,19)9-3-5-12(17)11(15)7-9/h2-7,16-17H,15H2,1H3
InChIKeyYBPHDGPMVWNNPJ-UHFFFAOYSA-N
XLogP1.92
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(4-chloro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide
CID 107620728
N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide
CID 114840301
3-amino-N-(4-chloro-3-methoxyphenyl)-4-fluorobenzenesulfonamide
CID 107620734
N-(3-amino-4-fluorophenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 43604875
3-amino-5-fluoro-N-(4-fluoro-3-methoxyphenyl)benzenesulfonamide
CID 114837099
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 119041012
3-amino-4-hydroxy-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide
CID 107699434
3-amino-N-(3-fluoro-4-methylphenyl)-4-methoxybenzenesulfonamide
CID 28536732
2-amino-5-chloro-N-(4-fluoro-3-methoxyphenyl)benzenesulfonamide
CID 114837085
N-(4-fluoro-3-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 124620748
3-amino-N-(3-hydroxyphenyl)-4-methoxybenzenesulfonamide
CID 61168280
3-amino-4-methoxy-N-(4-methylsulfanylphenyl)benzenesulfonamide
CID 28528828

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide?
The IUPAC name of 3-amino-N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide (CID 114837025) is 3-amino-N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide?
The canonical SMILES for 3-amino-N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(O)c(N)c2)ccc1F.
What is the InChIKey of 3-amino-N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide?
The InChIKey is YBPHDGPMVWNNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c1-20-13-6-8(2-4-10(13)14)16-21(18,19)9-3-5-12(17)11(15)7-9/h2-7,16-17H,15H2,1H3.
What are the key properties of 3-amino-N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide?
3-amino-N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide has a molecular weight of 312.32 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzenesulfonamide is sourced from PubChem (CID 114837025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).