N-[(2-bromo-5-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide

C17H17BrFNOS — CID 55900343

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
SMILESCc1cccc(CSCC(=O)NCc2cc(F)ccc2Br)c1
InChIInChI=1S/C17H17BrFNOS/c1-12-3-2-4-13(7-12)10-22-11-17(21)20-9-14-8-15(19)5-6-16(14)18/h2-8H,9-11H2,1H3,(H,20,21)
InChIKeyDKHHZEVGSXCMCB-UHFFFAOYSA-N
MW382.30 g/mol
LogP4.45
Rot. Bonds6

About N-[(2-bromo-5-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide

N-[(2-bromo-5-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide (PubChem CID 55900343) has the molecular formula C17H17BrFNOS and a molecular weight of 382.30 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
PubChem CID55900343
Molecular FormulaC17H17BrFNOS
Molecular Weight382.30 g/mol
Exact Mass381.02
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
SMILESCc1cccc(CSCC(=O)NCc2cc(F)ccc2Br)c1
InChIInChI=1S/C17H17BrFNOS/c1-12-3-2-4-13(7-12)10-22-11-17(21)20-9-14-8-15(19)5-6-16(14)18/h2-8H,9-11H2,1H3,(H,20,21)
InChIKeyDKHHZEVGSXCMCB-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 110888958
2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 47099586
1-(2-bromo-5-fluorophenyl)-3-(3-methylphenyl)propan-2-one
CID 62619910
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-(3-methylphenyl)acetamide
CID 110780202
2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2972921
N-[(2-bromo-5-fluorophenyl)methyl]butanamide
CID 61062956
2-[(3-methylphenyl)methylsulfanyl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 31443488
N-(3,3-difluoro-2-hydroxypropyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 103769975
N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119432009
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914560
methyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate
CID 47312249
2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569128

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide (CID 55900343) is N-[(2-bromo-5-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide is Cc1cccc(CSCC(=O)NCc2cc(F)ccc2Br)c1.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is DKHHZEVGSXCMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNOS/c1-12-3-2-4-13(7-12)10-22-11-17(21)20-9-14-8-15(19)5-6-16(14)18/h2-8H,9-11H2,1H3,(H,20,21).
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
N-[(2-bromo-5-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 382.30 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 55900343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).