2,4-dichloro-6-fluoro-3-(2-methylsulfanylethoxy)-N-(1-methyltetrazol-5-yl)benzamide

C12H12Cl2FN5O2S — CID 137367138

IUPAC2,4-dichloro-6-fluoro-3-(2-methylsulfanylethoxy)-N-(1-methyltetrazol-5-yl)benzamide
SMILESCSCCOc1c(Cl)cc(F)c(C(=O)Nc2nnnn2C)c1Cl
InChIInChI=1S/C12H12Cl2FN5O2S/c1-20-12(17-18-19-20)16-11(21)8-7(15)5-6(13)10(9(8)14)22-3-4-23-2/h5H,3-4H2,1-2H3,(H,16,17,19,21)
InChIKeyDNWAXYNOKKSFFK-UHFFFAOYSA-N
MW380.23 g/mol
LogP2.65
Rot. Bonds6

About 2,4-dichloro-6-fluoro-3-(2-methylsulfanylethoxy)-N-(1-methyltetrazol-5-yl)benzamide

2,4-dichloro-6-fluoro-3-(2-methylsulfanylethoxy)-N-(1-methyltetrazol-5-yl)benzamide (PubChem CID 137367138) has the molecular formula C12H12Cl2FN5O2S and a molecular weight of 380.23 g/mol. Its IUPAC name is 2,4-dichloro-6-fluoro-3-(2-methylsulfanylethoxy)-N-(1-methyltetrazol-5-yl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-6-fluoro-3-(2-methylsulfanylethoxy)-N-(1-methyltetrazol-5-yl)benzamide
PubChem CID137367138
Molecular FormulaC12H12Cl2FN5O2S
Molecular Weight380.23 g/mol
Exact Mass379.01
IUPAC Name2,4-dichloro-6-fluoro-3-(2-methylsulfanylethoxy)-N-(1-methyltetrazol-5-yl)benzamide
SMILESCSCCOc1c(Cl)cc(F)c(C(=O)Nc2nnnn2C)c1Cl
InChIInChI=1S/C12H12Cl2FN5O2S/c1-20-12(17-18-19-20)16-11(21)8-7(15)5-6(13)10(9(8)14)22-3-4-23-2/h5H,3-4H2,1-2H3,(H,16,17,19,21)
InChIKeyDNWAXYNOKKSFFK-UHFFFAOYSA-N
XLogP2.65
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-fluoro-3-(2-methylsulfanylethoxy)-N-(1-methyltetrazol-5-yl)benzamide?
The IUPAC name of 2,4-dichloro-6-fluoro-3-(2-methylsulfanylethoxy)-N-(1-methyltetrazol-5-yl)benzamide (CID 137367138) is 2,4-dichloro-6-fluoro-3-(2-methylsulfanylethoxy)-N-(1-methyltetrazol-5-yl)benzamide.
What is the SMILES notation for 2,4-dichloro-6-fluoro-3-(2-methylsulfanylethoxy)-N-(1-methyltetrazol-5-yl)benzamide?
The canonical SMILES for 2,4-dichloro-6-fluoro-3-(2-methylsulfanylethoxy)-N-(1-methyltetrazol-5-yl)benzamide is CSCCOc1c(Cl)cc(F)c(C(=O)Nc2nnnn2C)c1Cl.
What is the InChIKey of 2,4-dichloro-6-fluoro-3-(2-methylsulfanylethoxy)-N-(1-methyltetrazol-5-yl)benzamide?
The InChIKey is DNWAXYNOKKSFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FN5O2S/c1-20-12(17-18-19-20)16-11(21)8-7(15)5-6(13)10(9(8)14)22-3-4-23-2/h5H,3-4H2,1-2H3,(H,16,17,19,21).
What are the key properties of 2,4-dichloro-6-fluoro-3-(2-methylsulfanylethoxy)-N-(1-methyltetrazol-5-yl)benzamide?
2,4-dichloro-6-fluoro-3-(2-methylsulfanylethoxy)-N-(1-methyltetrazol-5-yl)benzamide has a molecular weight of 380.23 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-fluoro-3-(2-methylsulfanylethoxy)-N-(1-methyltetrazol-5-yl)benzamide is sourced from PubChem (CID 137367138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).