N-(4-bromo-2-fluorophenyl)-4-(phenylsulfanylmethyl)benzamide

C20H15BrFNOS — CID 2209525

IUPACN-(4-bromo-2-fluorophenyl)-4-(phenylsulfanylmethyl)benzamide
SMILESO=C(Nc1ccc(Br)cc1F)c1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C20H15BrFNOS/c21-16-10-11-19(18(22)12-16)23-20(24)15-8-6-14(7-9-15)13-25-17-4-2-1-3-5-17/h1-12H,13H2,(H,23,24)
InChIKeyBULDNCFCBCFLLP-UHFFFAOYSA-N
MW416.32 g/mol
LogP6.13
Rot. Bonds5

About N-(4-bromo-2-fluorophenyl)-4-(phenylsulfanylmethyl)benzamide

N-(4-bromo-2-fluorophenyl)-4-(phenylsulfanylmethyl)benzamide (PubChem CID 2209525) has the molecular formula C20H15BrFNOS and a molecular weight of 416.32 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-4-(phenylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-4-(phenylsulfanylmethyl)benzamide
PubChem CID2209525
Molecular FormulaC20H15BrFNOS
Molecular Weight416.32 g/mol
Exact Mass415.00
IUPAC NameN-(4-bromo-2-fluorophenyl)-4-(phenylsulfanylmethyl)benzamide
SMILESO=C(Nc1ccc(Br)cc1F)c1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C20H15BrFNOS/c21-16-10-11-19(18(22)12-16)23-20(24)15-8-6-14(7-9-15)13-25-17-4-2-1-3-5-17/h1-12H,13H2,(H,23,24)
InChIKeyBULDNCFCBCFLLP-UHFFFAOYSA-N
XLogP6.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.32
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-4-(phenylsulfanylmethyl)benzamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-4-(phenylsulfanylmethyl)benzamide (CID 2209525) is N-(4-bromo-2-fluorophenyl)-4-(phenylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-4-(phenylsulfanylmethyl)benzamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-4-(phenylsulfanylmethyl)benzamide is O=C(Nc1ccc(Br)cc1F)c1ccc(CSc2ccccc2)cc1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-4-(phenylsulfanylmethyl)benzamide?
The InChIKey is BULDNCFCBCFLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFNOS/c21-16-10-11-19(18(22)12-16)23-20(24)15-8-6-14(7-9-15)13-25-17-4-2-1-3-5-17/h1-12H,13H2,(H,23,24).
What are the key properties of N-(4-bromo-2-fluorophenyl)-4-(phenylsulfanylmethyl)benzamide?
N-(4-bromo-2-fluorophenyl)-4-(phenylsulfanylmethyl)benzamide has a molecular weight of 416.32 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-4-(phenylsulfanylmethyl)benzamide is sourced from PubChem (CID 2209525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).