N-[1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-fluorobenzenesulfonamide

C16H18FNO4S2 — CID 21078669

IUPACN-[1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-fluorobenzenesulfonamide
SMILESCSc1ccc(C(O)C(CO)NS(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C16H18FNO4S2/c1-23-12-8-6-11(7-9-12)16(20)14(10-19)18-24(21,22)15-5-3-2-4-13(15)17/h2-9,14,16,18-20H,10H2,1H3
InChIKeyLMMBLYNLHXBVEL-UHFFFAOYSA-N
MW371.46 g/mol
LogP1.92
Rot. Bonds7

About N-[1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-fluorobenzenesulfonamide

N-[1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-fluorobenzenesulfonamide (PubChem CID 21078669) has the molecular formula C16H18FNO4S2 and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-fluorobenzenesulfonamide
PubChem CID21078669
Molecular FormulaC16H18FNO4S2
Molecular Weight371.46 g/mol
Exact Mass371.07
IUPAC NameN-[1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-fluorobenzenesulfonamide
SMILESCSc1ccc(C(O)C(CO)NS(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C16H18FNO4S2/c1-23-12-8-6-11(7-9-12)16(20)14(10-19)18-24(21,22)15-5-3-2-4-13(15)17/h2-9,14,16,18-20H,10H2,1H3
InChIKeyLMMBLYNLHXBVEL-UHFFFAOYSA-N
XLogP1.92
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-fluorobenzenesulfonamide (CID 21078669) is N-[1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-fluorobenzenesulfonamide is CSc1ccc(C(O)C(CO)NS(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of N-[1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-fluorobenzenesulfonamide?
The InChIKey is LMMBLYNLHXBVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4S2/c1-23-12-8-6-11(7-9-12)16(20)14(10-19)18-24(21,22)15-5-3-2-4-13(15)17/h2-9,14,16,18-20H,10H2,1H3.
What are the key properties of N-[1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-fluorobenzenesulfonamide?
N-[1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-fluorobenzenesulfonamide has a molecular weight of 371.46 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-1-(4-methylsulfanylphenyl)propan-2-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 21078669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).