N-(3-fluoro-4-propan-2-ylphenyl)-2,3-dihydroxybenzenesulfonamide

C15H16FNO4S — CID 143550376

IUPACN-(3-fluoro-4-propan-2-ylphenyl)-2,3-dihydroxybenzenesulfonamide
SMILESCC(C)c1ccc(NS(=O)(=O)c2cccc(O)c2O)cc1F
InChIInChI=1S/C15H16FNO4S/c1-9(2)11-7-6-10(8-12(11)16)17-22(20,21)14-5-3-4-13(18)15(14)19/h3-9,17-19H,1-2H3
InChIKeyDUWXGMIMCIMVDK-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.16
Rot. Bonds4

About N-(3-fluoro-4-propan-2-ylphenyl)-2,3-dihydroxybenzenesulfonamide

N-(3-fluoro-4-propan-2-ylphenyl)-2,3-dihydroxybenzenesulfonamide (PubChem CID 143550376) has the molecular formula C15H16FNO4S and a molecular weight of 325.36 g/mol. Its IUPAC name is N-(3-fluoro-4-propan-2-ylphenyl)-2,3-dihydroxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3-fluoro-4-propan-2-ylphenyl)-2,3-dihydroxybenzenesulfonamide
PubChem CID143550376
Molecular FormulaC15H16FNO4S
Molecular Weight325.36 g/mol
Exact Mass325.08
IUPAC NameN-(3-fluoro-4-propan-2-ylphenyl)-2,3-dihydroxybenzenesulfonamide
SMILESCC(C)c1ccc(NS(=O)(=O)c2cccc(O)c2O)cc1F
InChIInChI=1S/C15H16FNO4S/c1-9(2)11-7-6-10(8-12(11)16)17-22(20,21)14-5-3-4-13(18)15(14)19/h3-9,17-19H,1-2H3
InChIKeyDUWXGMIMCIMVDK-UHFFFAOYSA-N
XLogP3.16
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-propan-2-ylphenyl)-2,3-dihydroxybenzenesulfonamide?
The IUPAC name of N-(3-fluoro-4-propan-2-ylphenyl)-2,3-dihydroxybenzenesulfonamide (CID 143550376) is N-(3-fluoro-4-propan-2-ylphenyl)-2,3-dihydroxybenzenesulfonamide.
What is the SMILES notation for N-(3-fluoro-4-propan-2-ylphenyl)-2,3-dihydroxybenzenesulfonamide?
The canonical SMILES for N-(3-fluoro-4-propan-2-ylphenyl)-2,3-dihydroxybenzenesulfonamide is CC(C)c1ccc(NS(=O)(=O)c2cccc(O)c2O)cc1F.
What is the InChIKey of N-(3-fluoro-4-propan-2-ylphenyl)-2,3-dihydroxybenzenesulfonamide?
The InChIKey is DUWXGMIMCIMVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO4S/c1-9(2)11-7-6-10(8-12(11)16)17-22(20,21)14-5-3-4-13(18)15(14)19/h3-9,17-19H,1-2H3.
What are the key properties of N-(3-fluoro-4-propan-2-ylphenyl)-2,3-dihydroxybenzenesulfonamide?
N-(3-fluoro-4-propan-2-ylphenyl)-2,3-dihydroxybenzenesulfonamide has a molecular weight of 325.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-propan-2-ylphenyl)-2,3-dihydroxybenzenesulfonamide is sourced from PubChem (CID 143550376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).