2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[4-(difluoromethylsulfanyl)phenyl]acetamide

C17H16BrF2NOS2 — CID 3277106

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
SMILESCc1cc(SCC(=O)Nc2ccc(SC(F)F)cc2)c(C)cc1Br
InChIInChI=1S/C17H16BrF2NOS2/c1-10-8-15(11(2)7-14(10)18)23-9-16(22)21-12-3-5-13(6-4-12)24-17(19)20/h3-8,17H,9H2,1-2H3,(H,21,22)
InChIKeyQKMZAMPAIVHSIZ-UHFFFAOYSA-N
MW432.36 g/mol
LogP6.11
Rot. Bonds6

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[4-(difluoromethylsulfanyl)phenyl]acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[4-(difluoromethylsulfanyl)phenyl]acetamide (PubChem CID 3277106) has the molecular formula C17H16BrF2NOS2 and a molecular weight of 432.36 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[4-(difluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
PubChem CID3277106
Molecular FormulaC17H16BrF2NOS2
Molecular Weight432.36 g/mol
Exact Mass430.98
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
SMILESCc1cc(SCC(=O)Nc2ccc(SC(F)F)cc2)c(C)cc1Br
InChIInChI=1S/C17H16BrF2NOS2/c1-10-8-15(11(2)7-14(10)18)23-9-16(22)21-12-3-5-13(6-4-12)24-17(19)20/h3-8,17H,9H2,1-2H3,(H,21,22)
InChIKeyQKMZAMPAIVHSIZ-UHFFFAOYSA-N
XLogP6.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.36
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[4-(difluoromethylsulfanyl)phenyl]acetamide (CID 3277106) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[4-(difluoromethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[4-(difluoromethylsulfanyl)phenyl]acetamide is Cc1cc(SCC(=O)Nc2ccc(SC(F)F)cc2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
The InChIKey is QKMZAMPAIVHSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2NOS2/c1-10-8-15(11(2)7-14(10)18)23-9-16(22)21-12-3-5-13(6-4-12)24-17(19)20/h3-8,17H,9H2,1-2H3,(H,21,22).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[4-(difluoromethylsulfanyl)phenyl]acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[4-(difluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 432.36 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[4-(difluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 3277106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).