N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide

C20H21F2NO3S — CID 46243939

IUPACN-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide
SMILESCN(Cc1cc(F)cc2c1OCOC2)C(=O)CCCSc1ccc(F)cc1
InChIInChI=1S/C20H21F2NO3S/c1-23(11-14-9-17(22)10-15-12-25-13-26-20(14)15)19(24)3-2-8-27-18-6-4-16(21)5-7-18/h4-7,9-10H,2-3,8,11-13H2,1H3
InChIKeyFSTIOYHDPZMMID-UHFFFAOYSA-N
MW393.46 g/mol
LogP4.36
Rot. Bonds7

About N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide

N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide (PubChem CID 46243939) has the molecular formula C20H21F2NO3S and a molecular weight of 393.46 g/mol. Its IUPAC name is N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide.

Molecular Properties

Compound NameN-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide
PubChem CID46243939
Molecular FormulaC20H21F2NO3S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC NameN-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide
SMILESCN(Cc1cc(F)cc2c1OCOC2)C(=O)CCCSc1ccc(F)cc1
InChIInChI=1S/C20H21F2NO3S/c1-23(11-14-9-17(22)10-15-12-25-13-26-20(14)15)19(24)3-2-8-27-18-6-4-16(21)5-7-18/h4-7,9-10H,2-3,8,11-13H2,1H3
InChIKeyFSTIOYHDPZMMID-UHFFFAOYSA-N
XLogP4.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide?
The IUPAC name of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide (CID 46243939) is N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide.
What is the SMILES notation for N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide?
The canonical SMILES for N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide is CN(Cc1cc(F)cc2c1OCOC2)C(=O)CCCSc1ccc(F)cc1.
What is the InChIKey of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide?
The InChIKey is FSTIOYHDPZMMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3S/c1-23(11-14-9-17(22)10-15-12-25-13-26-20(14)15)19(24)3-2-8-27-18-6-4-16(21)5-7-18/h4-7,9-10H,2-3,8,11-13H2,1H3.
What are the key properties of N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide?
N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide has a molecular weight of 393.46 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide is sourced from PubChem (CID 46243939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).