N-[(5-fluoro-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide

C19H21F2NO2S — CID 46235553

IUPACN-[(5-fluoro-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide
SMILESCOc1ccc(F)cc1CN(C)C(=O)CCCSc1ccc(F)cc1
InChIInChI=1S/C19H21F2NO2S/c1-22(13-14-12-16(21)7-10-18(14)24-2)19(23)4-3-11-25-17-8-5-15(20)6-9-17/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyQXJLRYQLZBHLGA-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.50
Rot. Bonds8

About N-[(5-fluoro-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide

N-[(5-fluoro-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide (PubChem CID 46235553) has the molecular formula C19H21F2NO2S and a molecular weight of 365.45 g/mol. Its IUPAC name is N-[(5-fluoro-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide.

Molecular Properties

Compound NameN-[(5-fluoro-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide
PubChem CID46235553
Molecular FormulaC19H21F2NO2S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC NameN-[(5-fluoro-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide
SMILESCOc1ccc(F)cc1CN(C)C(=O)CCCSc1ccc(F)cc1
InChIInChI=1S/C19H21F2NO2S/c1-22(13-14-12-16(21)7-10-18(14)24-2)19(23)4-3-11-25-17-8-5-15(20)6-9-17/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyQXJLRYQLZBHLGA-UHFFFAOYSA-N
XLogP4.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(5-fluoro-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide?
The IUPAC name of N-[(5-fluoro-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide (CID 46235553) is N-[(5-fluoro-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide.
What is the SMILES notation for N-[(5-fluoro-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide?
The canonical SMILES for N-[(5-fluoro-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide is COc1ccc(F)cc1CN(C)C(=O)CCCSc1ccc(F)cc1.
What is the InChIKey of N-[(5-fluoro-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide?
The InChIKey is QXJLRYQLZBHLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO2S/c1-22(13-14-12-16(21)7-10-18(14)24-2)19(23)4-3-11-25-17-8-5-15(20)6-9-17/h5-10,12H,3-4,11,13H2,1-2H3.
What are the key properties of N-[(5-fluoro-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide?
N-[(5-fluoro-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide has a molecular weight of 365.45 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-methylbutanamide is sourced from PubChem (CID 46235553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).