2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide

C17H17BrFNOS — CID 28634214

IUPAC2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CSCc1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H17BrFNOS/c1-12(14-4-8-16(19)9-5-14)20-17(21)11-22-10-13-2-6-15(18)7-3-13/h2-9,12H,10-11H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyXMTCSRTYFOEBRJ-LBPRGKRZSA-N
MW382.30 g/mol
LogP4.70
Rot. Bonds6

About 2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide

2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide (PubChem CID 28634214) has the molecular formula C17H17BrFNOS and a molecular weight of 382.30 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
PubChem CID28634214
Molecular FormulaC17H17BrFNOS
Molecular Weight382.30 g/mol
Exact Mass381.02
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
SMILESC[C@H](NC(=O)CSCc1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H17BrFNOS/c1-12(14-4-8-16(19)9-5-14)20-17(21)11-22-10-13-2-6-15(18)7-3-13/h2-9,12H,10-11H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyXMTCSRTYFOEBRJ-LBPRGKRZSA-N
XLogP4.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 47097775
2-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylacetamide
CID 47030874
N-[1-(4-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 132650849
2-[(4-fluorophenyl)methylsulfanyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125044021
2-[(4-fluorophenyl)methylsulfanyl]-N-(4-hydroxybutan-2-yl)acetamide
CID 115283509
2-(4-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 4878219
ethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate
CID 8604527
2-[(2-chlorophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 28956969
2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 40942854
2-(2-aminobutylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 66229426
N-[1-(4-fluorophenyl)ethyl]-2-(3-phenylpropylsulfanyl)acetamide
CID 47005981
2-[(4-methylphenyl)methylsulfanyl]-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 103856144

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide (CID 28634214) is 2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide is C[C@H](NC(=O)CSCc1ccc(Br)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is XMTCSRTYFOEBRJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17BrFNOS/c1-12(14-4-8-16(19)9-5-14)20-17(21)11-22-10-13-2-6-15(18)7-3-13/h2-9,12H,10-11H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide?
2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 382.30 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 28634214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).