4-fluoro-N-[(8-sulfanyl-3,4-dihydro-2H-chromen-4-yl)methyl]benzenesulfonamide

C16H16FNO3S2 — CID 70396965

IUPAC4-fluoro-N-[(8-sulfanyl-3,4-dihydro-2H-chromen-4-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCOc2c(S)cccc21)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO3S2/c17-12-4-6-13(7-5-12)23(19,20)18-10-11-8-9-21-16-14(11)2-1-3-15(16)22/h1-7,11,18,22H,8-10H2
InChIKeyJAEOVGZAIXTWFJ-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.96
Rot. Bonds4

About 4-fluoro-N-[(8-sulfanyl-3,4-dihydro-2H-chromen-4-yl)methyl]benzenesulfonamide

4-fluoro-N-[(8-sulfanyl-3,4-dihydro-2H-chromen-4-yl)methyl]benzenesulfonamide (PubChem CID 70396965) has the molecular formula C16H16FNO3S2 and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-fluoro-N-[(8-sulfanyl-3,4-dihydro-2H-chromen-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(8-sulfanyl-3,4-dihydro-2H-chromen-4-yl)methyl]benzenesulfonamide
PubChem CID70396965
Molecular FormulaC16H16FNO3S2
Molecular Weight353.44 g/mol
Exact Mass353.06
IUPAC Name4-fluoro-N-[(8-sulfanyl-3,4-dihydro-2H-chromen-4-yl)methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCOc2c(S)cccc21)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO3S2/c17-12-4-6-13(7-5-12)23(19,20)18-10-11-8-9-21-16-14(11)2-1-3-15(16)22/h1-7,11,18,22H,8-10H2
InChIKeyJAEOVGZAIXTWFJ-UHFFFAOYSA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(8-sulfanyl-3,4-dihydro-2H-chromen-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(8-sulfanyl-3,4-dihydro-2H-chromen-4-yl)methyl]benzenesulfonamide (CID 70396965) is 4-fluoro-N-[(8-sulfanyl-3,4-dihydro-2H-chromen-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(8-sulfanyl-3,4-dihydro-2H-chromen-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(8-sulfanyl-3,4-dihydro-2H-chromen-4-yl)methyl]benzenesulfonamide is O=S(=O)(NCC1CCOc2c(S)cccc21)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(8-sulfanyl-3,4-dihydro-2H-chromen-4-yl)methyl]benzenesulfonamide?
The InChIKey is JAEOVGZAIXTWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3S2/c17-12-4-6-13(7-5-12)23(19,20)18-10-11-8-9-21-16-14(11)2-1-3-15(16)22/h1-7,11,18,22H,8-10H2.
What are the key properties of 4-fluoro-N-[(8-sulfanyl-3,4-dihydro-2H-chromen-4-yl)methyl]benzenesulfonamide?
4-fluoro-N-[(8-sulfanyl-3,4-dihydro-2H-chromen-4-yl)methyl]benzenesulfonamide has a molecular weight of 353.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(8-sulfanyl-3,4-dihydro-2H-chromen-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 70396965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).