3-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-methylbenzenesulfonamide

C14H15FN2O3S — CID 107694407

IUPAC3-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-methylbenzenesulfonamide
SMILESCc1c(NCc2cc(F)ccc2O)cccc1S(N)(=O)=O
InChIInChI=1S/C14H15FN2O3S/c1-9-12(3-2-4-14(9)21(16,19)20)17-8-10-7-11(15)5-6-13(10)18/h2-7,17-18H,8H2,1H3,(H2,16,19,20)
InChIKeyASQNKBXNIKCLIW-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.10
Rot. Bonds4

About 3-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-methylbenzenesulfonamide

3-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-methylbenzenesulfonamide (PubChem CID 107694407) has the molecular formula C14H15FN2O3S and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-methylbenzenesulfonamide
PubChem CID107694407
Molecular FormulaC14H15FN2O3S
Molecular Weight310.35 g/mol
Exact Mass310.08
IUPAC Name3-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-methylbenzenesulfonamide
SMILESCc1c(NCc2cc(F)ccc2O)cccc1S(N)(=O)=O
InChIInChI=1S/C14H15FN2O3S/c1-9-12(3-2-4-14(9)21(16,19)20)17-8-10-7-11(15)5-6-13(10)18/h2-7,17-18H,8H2,1H3,(H2,16,19,20)
InChIKeyASQNKBXNIKCLIW-UHFFFAOYSA-N
XLogP2.10
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[(2,5-difluorophenyl)methylamino]benzenesulfonamide
CID 115992748
4-chloro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 107694382
3-[(3,4-dimethylphenyl)methylamino]-2-methylbenzenesulfonamide
CID 60933450
2-[(2-tert-butylanilino)methyl]-4-fluorophenol
CID 107694289
3-[(4-bromo-3-fluorophenyl)methylamino]-2-methylbenzenesulfonamide
CID 81432551
4-fluoro-N-(2-methyl-3-sulfamoylphenyl)benzamide
CID 61036384
2-[(5-bromo-2-methylanilino)methyl]-4-fluorophenol
CID 103947747
2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol
CID 107694431
2-[(2-chloro-6-methylanilino)methyl]-4-fluorophenol
CID 107694475
[4-[(5-fluoro-2-hydroxyphenyl)methylamino]phenyl]methanesulfonamide
CID 107694380
3-(furan-2-ylmethylamino)-2-methylbenzenesulfonamide
CID 54867068
4-fluoro-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol
CID 107694477

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-methylbenzenesulfonamide?
The IUPAC name of 3-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-methylbenzenesulfonamide (CID 107694407) is 3-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-methylbenzenesulfonamide is Cc1c(NCc2cc(F)ccc2O)cccc1S(N)(=O)=O.
What is the InChIKey of 3-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-methylbenzenesulfonamide?
The InChIKey is ASQNKBXNIKCLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3S/c1-9-12(3-2-4-14(9)21(16,19)20)17-8-10-7-11(15)5-6-13(10)18/h2-7,17-18H,8H2,1H3,(H2,16,19,20).
What are the key properties of 3-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-methylbenzenesulfonamide?
3-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-methylbenzenesulfonamide has a molecular weight of 310.35 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-hydroxyphenyl)methylamino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 107694407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).