2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide

C16H14ClFN2O3S — CID 2228601

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CSCc2c(F)cccc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClFN2O3S/c1-10-14(6-3-7-15(10)20(22)23)19-16(21)9-24-8-11-12(17)4-2-5-13(11)18/h2-7H,8-9H2,1H3,(H,19,21)
InChIKeyRSTDGMUEELKWDK-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.57
Rot. Bonds6

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 2228601) has the molecular formula C16H14ClFN2O3S and a molecular weight of 368.82 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
PubChem CID2228601
Molecular FormulaC16H14ClFN2O3S
Molecular Weight368.82 g/mol
Exact Mass368.04
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CSCc2c(F)cccc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClFN2O3S/c1-10-14(6-3-7-15(10)20(22)23)19-16(21)9-24-8-11-12(17)4-2-5-13(11)18/h2-7H,8-9H2,1H3,(H,19,21)
InChIKeyRSTDGMUEELKWDK-UHFFFAOYSA-N
XLogP4.57
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9394683
3-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylbenzamide
CID 53278987
2-(2-chlorophenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 2498766
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 53279072
2-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propylbenzamide
CID 2235778
3-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbenzamide
CID 53279074
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2488818
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992380
N-(4-chloro-2-fluorophenyl)-2-(2-methyl-3-nitroanilino)acetamide
CID 9102471
N-(3-chloro-2-methylphenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309878
2-(4-chloro-2-methylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 26507122
3-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]benzamide
CID 53278977

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide (CID 2228601) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide is Cc1c(NC(=O)CSCc2c(F)cccc2Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is RSTDGMUEELKWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O3S/c1-10-14(6-3-7-15(10)20(22)23)19-16(21)9-24-8-11-12(17)4-2-5-13(11)18/h2-7H,8-9H2,1H3,(H,19,21).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide has a molecular weight of 368.82 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 2228601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).