3-bromo-5-fluoro-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide

C19H19BrFNO3S — CID 86956894

IUPAC3-bromo-5-fluoro-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(CS(=O)C2CCOCC2)c1)c1cc(F)cc(Br)c1
InChIInChI=1S/C19H19BrFNO3S/c20-15-9-14(10-16(21)11-15)19(23)22-17-3-1-2-13(8-17)12-26(24)18-4-6-25-7-5-18/h1-3,8-11,18H,4-7,12H2,(H,22,23)
InChIKeyGICAXEJUKMDUGZ-UHFFFAOYSA-N
MW440.33 g/mol
LogP4.27
Rot. Bonds5

About 3-bromo-5-fluoro-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide

3-bromo-5-fluoro-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide (PubChem CID 86956894) has the molecular formula C19H19BrFNO3S and a molecular weight of 440.33 g/mol. Its IUPAC name is 3-bromo-5-fluoro-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-5-fluoro-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide
PubChem CID86956894
Molecular FormulaC19H19BrFNO3S
Molecular Weight440.33 g/mol
Exact Mass439.03
IUPAC Name3-bromo-5-fluoro-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(CS(=O)C2CCOCC2)c1)c1cc(F)cc(Br)c1
InChIInChI=1S/C19H19BrFNO3S/c20-15-9-14(10-16(21)11-15)19(23)22-17-3-1-2-13(8-17)12-26(24)18-4-6-25-7-5-18/h1-3,8-11,18H,4-7,12H2,(H,22,23)
InChIKeyGICAXEJUKMDUGZ-UHFFFAOYSA-N
XLogP4.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-fluorophenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]furan-2-carboxamide
CID 86956906
5-fluoro-3-methyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 86956771
3-bromo-N-[3-(ethylaminomethyl)phenyl]-5-fluorobenzamide
CID 43601129
4-(4-ethylphenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-4-oxobutanamide
CID 86958714
1,3-dimethyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]pyrazolo[5,4-b]pyridine-5-carboxamide
CID 86956967
3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-fluorobenzamide
CID 86990495
3-bromo-5-fluoro-N-(3-morpholin-4-ylphenyl)benzamide
CID 110613015
4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide
CID 146148796
1-benzyl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]triazole-4-carboxamide
CID 86956725
2-naphthalen-2-yl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]acetamide
CID 86956969
N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 86956720
3-(5-chlorothiophen-2-yl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide
CID 86956783

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide?
The IUPAC name of 3-bromo-5-fluoro-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide (CID 86956894) is 3-bromo-5-fluoro-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-5-fluoro-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide?
The canonical SMILES for 3-bromo-5-fluoro-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide is O=C(Nc1cccc(CS(=O)C2CCOCC2)c1)c1cc(F)cc(Br)c1.
What is the InChIKey of 3-bromo-5-fluoro-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide?
The InChIKey is GICAXEJUKMDUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFNO3S/c20-15-9-14(10-16(21)11-15)19(23)22-17-3-1-2-13(8-17)12-26(24)18-4-6-25-7-5-18/h1-3,8-11,18H,4-7,12H2,(H,22,23).
What are the key properties of 3-bromo-5-fluoro-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide?
3-bromo-5-fluoro-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide has a molecular weight of 440.33 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide is sourced from PubChem (CID 86956894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).