(2-chloro-6-fluorophenyl)methyl 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate

C21H16ClFN2O4S — CID 92867840

IUPAC(2-chloro-6-fluorophenyl)methyl 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
SMILESO=C(OCc1c(F)cccc1Cl)c1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C21H16ClFN2O4S/c22-16-4-3-5-17(23)15(16)12-29-21(26)14-10-8-13(9-11-14)20-24-18-6-1-2-7-19(18)30(27,28)25-20/h1-11,20,24-25H,12H2/t20-/m0/s1
InChIKeyRRSMDBDMZTWEFV-FQEVSTJZSA-N
MW446.89 g/mol
LogP4.24
Rot. Bonds4

About (2-chloro-6-fluorophenyl)methyl 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate

(2-chloro-6-fluorophenyl)methyl 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate (PubChem CID 92867840) has the molecular formula C21H16ClFN2O4S and a molecular weight of 446.89 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
PubChem CID92867840
Molecular FormulaC21H16ClFN2O4S
Molecular Weight446.89 g/mol
Exact Mass446.05
IUPAC Name(2-chloro-6-fluorophenyl)methyl 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
SMILESO=C(OCc1c(F)cccc1Cl)c1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C21H16ClFN2O4S/c22-16-4-3-5-17(23)15(16)12-29-21(26)14-10-8-13(9-11-14)20-24-18-6-1-2-7-19(18)30(27,28)25-20/h1-11,20,24-25H,12H2/t20-/m0/s1
InChIKeyRRSMDBDMZTWEFV-FQEVSTJZSA-N
XLogP4.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate (CID 92867840) is (2-chloro-6-fluorophenyl)methyl 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate is O=C(OCc1c(F)cccc1Cl)c1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2)cc1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
The InChIKey is RRSMDBDMZTWEFV-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H16ClFN2O4S/c22-16-4-3-5-17(23)15(16)12-29-21(26)14-10-8-13(9-11-14)20-24-18-6-1-2-7-19(18)30(27,28)25-20/h1-11,20,24-25H,12H2/t20-/m0/s1.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
(2-chloro-6-fluorophenyl)methyl 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate has a molecular weight of 446.89 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate is sourced from PubChem (CID 92867840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).