(4-methylphenyl)methyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate

C22H20N2O4S — CID 27373779

IUPAC(4-methylphenyl)methyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
SMILESCc1ccc(COC(=O)c2ccc([C@@H]3Nc4ccccc4S(=O)(=O)N3)cc2)cc1
InChIInChI=1S/C22H20N2O4S/c1-15-6-8-16(9-7-15)14-28-22(25)18-12-10-17(11-13-18)21-23-19-4-2-3-5-20(19)29(26,27)24-21/h2-13,21,23-24H,14H2,1H3/t21-/m1/s1
InChIKeyNZNSEJGDUQJVND-OAQYLSRUSA-N
MW408.48 g/mol
LogP3.75
Rot. Bonds4

About (4-methylphenyl)methyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate

(4-methylphenyl)methyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate (PubChem CID 27373779) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
PubChem CID27373779
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name(4-methylphenyl)methyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
SMILESCc1ccc(COC(=O)c2ccc([C@@H]3Nc4ccccc4S(=O)(=O)N3)cc2)cc1
InChIInChI=1S/C22H20N2O4S/c1-15-6-8-16(9-7-15)14-28-22(25)18-12-10-17(11-13-18)21-23-19-4-2-3-5-20(19)29(26,27)24-21/h2-13,21,23-24H,14H2,1H3/t21-/m1/s1
InChIKeyNZNSEJGDUQJVND-OAQYLSRUSA-N
XLogP3.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
The IUPAC name of (4-methylphenyl)methyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate (CID 27373779) is (4-methylphenyl)methyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate.
What is the SMILES notation for (4-methylphenyl)methyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
The canonical SMILES for (4-methylphenyl)methyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate is Cc1ccc(COC(=O)c2ccc([C@@H]3Nc4ccccc4S(=O)(=O)N3)cc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
The InChIKey is NZNSEJGDUQJVND-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-15-6-8-16(9-7-15)14-28-22(25)18-12-10-17(11-13-18)21-23-19-4-2-3-5-20(19)29(26,27)24-21/h2-13,21,23-24H,14H2,1H3/t21-/m1/s1.
What are the key properties of (4-methylphenyl)methyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
(4-methylphenyl)methyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate has a molecular weight of 408.48 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate is sourced from PubChem (CID 27373779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).