2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide

C18H17BrF2N2O2S — CID 78834542

IUPAC2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
SMILESCNC(=O)C(NC(=O)CSc1ccc(Br)cc1C)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17BrF2N2O2S/c1-10-7-12(19)4-6-15(10)26-9-16(24)23-17(18(25)22-2)11-3-5-13(20)14(21)8-11/h3-8,17H,9H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyHWDYUQVENRRZMR-UHFFFAOYSA-N
MW443.31 g/mol
LogP3.73
Rot. Bonds6

About 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide

2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide (PubChem CID 78834542) has the molecular formula C18H17BrF2N2O2S and a molecular weight of 443.31 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
PubChem CID78834542
Molecular FormulaC18H17BrF2N2O2S
Molecular Weight443.31 g/mol
Exact Mass442.02
IUPAC Name2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
SMILESCNC(=O)C(NC(=O)CSc1ccc(Br)cc1C)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17BrF2N2O2S/c1-10-7-12(19)4-6-15(10)26-9-16(24)23-17(18(25)22-2)11-3-5-13(20)14(21)8-11/h3-8,17H,9H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyHWDYUQVENRRZMR-UHFFFAOYSA-N
XLogP3.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide?
The IUPAC name of 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide (CID 78834542) is 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide.
What is the SMILES notation for 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide?
The canonical SMILES for 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide is CNC(=O)C(NC(=O)CSc1ccc(Br)cc1C)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide?
The InChIKey is HWDYUQVENRRZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N2O2S/c1-10-7-12(19)4-6-15(10)26-9-16(24)23-17(18(25)22-2)11-3-5-13(20)14(21)8-11/h3-8,17H,9H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide?
2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide has a molecular weight of 443.31 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide is sourced from PubChem (CID 78834542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).