N-(3-bromo-4-fluorophenyl)-3-[(3-methyloxetan-3-yl)methylsulfonyl]benzamide

C18H17BrFNO4S — CID 158482888

IUPACN-(3-bromo-4-fluorophenyl)-3-[(3-methyloxetan-3-yl)methylsulfonyl]benzamide
SMILESCC1(CS(=O)(=O)c2cccc(C(=O)Nc3ccc(F)c(Br)c3)c2)COC1
InChIInChI=1S/C18H17BrFNO4S/c1-18(9-25-10-18)11-26(23,24)14-4-2-3-12(7-14)17(22)21-13-5-6-16(20)15(19)8-13/h2-8H,9-11H2,1H3,(H,21,22)
InChIKeyHHSVTZPSETWLSQ-UHFFFAOYSA-N
MW442.31 g/mol
LogP3.65
Rot. Bonds5

About N-(3-bromo-4-fluorophenyl)-3-[(3-methyloxetan-3-yl)methylsulfonyl]benzamide

N-(3-bromo-4-fluorophenyl)-3-[(3-methyloxetan-3-yl)methylsulfonyl]benzamide (PubChem CID 158482888) has the molecular formula C18H17BrFNO4S and a molecular weight of 442.31 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-3-[(3-methyloxetan-3-yl)methylsulfonyl]benzamide.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-3-[(3-methyloxetan-3-yl)methylsulfonyl]benzamide
PubChem CID158482888
Molecular FormulaC18H17BrFNO4S
Molecular Weight442.31 g/mol
Exact Mass441.00
IUPAC NameN-(3-bromo-4-fluorophenyl)-3-[(3-methyloxetan-3-yl)methylsulfonyl]benzamide
SMILESCC1(CS(=O)(=O)c2cccc(C(=O)Nc3ccc(F)c(Br)c3)c2)COC1
InChIInChI=1S/C18H17BrFNO4S/c1-18(9-25-10-18)11-26(23,24)14-4-2-3-12(7-14)17(22)21-13-5-6-16(20)15(19)8-13/h2-8H,9-11H2,1H3,(H,21,22)
InChIKeyHHSVTZPSETWLSQ-UHFFFAOYSA-N
XLogP3.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-3-[(3-methyloxetan-3-yl)methylsulfonyl]benzamide?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-3-[(3-methyloxetan-3-yl)methylsulfonyl]benzamide (CID 158482888) is N-(3-bromo-4-fluorophenyl)-3-[(3-methyloxetan-3-yl)methylsulfonyl]benzamide.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-3-[(3-methyloxetan-3-yl)methylsulfonyl]benzamide?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-3-[(3-methyloxetan-3-yl)methylsulfonyl]benzamide is CC1(CS(=O)(=O)c2cccc(C(=O)Nc3ccc(F)c(Br)c3)c2)COC1.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-3-[(3-methyloxetan-3-yl)methylsulfonyl]benzamide?
The InChIKey is HHSVTZPSETWLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO4S/c1-18(9-25-10-18)11-26(23,24)14-4-2-3-12(7-14)17(22)21-13-5-6-16(20)15(19)8-13/h2-8H,9-11H2,1H3,(H,21,22).
What are the key properties of N-(3-bromo-4-fluorophenyl)-3-[(3-methyloxetan-3-yl)methylsulfonyl]benzamide?
N-(3-bromo-4-fluorophenyl)-3-[(3-methyloxetan-3-yl)methylsulfonyl]benzamide has a molecular weight of 442.31 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-3-[(3-methyloxetan-3-yl)methylsulfonyl]benzamide is sourced from PubChem (CID 158482888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).