phenyl 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate

C17H16N2O4S — CID 67529778

IUPACphenyl 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc2c(c1)S(=O)(=O)NCN2C1CC1
InChIInChI=1S/C17H16N2O4S/c20-17(23-14-4-2-1-3-5-14)12-6-9-15-16(10-12)24(21,22)18-11-19(15)13-7-8-13/h1-6,9-10,13,18H,7-8,11H2
InChIKeyUEZGYPMHSBKYTF-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.12
Rot. Bonds3

About phenyl 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate

phenyl 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate (PubChem CID 67529778) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is phenyl 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate.

Molecular Properties

Compound Namephenyl 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate
PubChem CID67529778
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Namephenyl 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc2c(c1)S(=O)(=O)NCN2C1CC1
InChIInChI=1S/C17H16N2O4S/c20-17(23-14-4-2-1-3-5-14)12-6-9-15-16(10-12)24(21,22)18-11-19(15)13-7-8-13/h1-6,9-10,13,18H,7-8,11H2
InChIKeyUEZGYPMHSBKYTF-UHFFFAOYSA-N
XLogP2.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl) 4-ethyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate
CID 90667509
6-bromo-4-cyclopropyl-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 44608189
phenyl 6-hydroxynaphthalene-2-carboxylate
CID 18762076
phenyl 3,4-diaminobenzoate
CID 22184045
(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 4-cyanobenzoate
CID 18007459
phenyl 2,3-dihydro-1H-benzotriazole-5-carboxylate
CID 22947508
diphenyl 2-phenylbenzene-1,4-dicarboxylate
CID 67591432
phenyl 3-cyclohexylbenzoate
CID 67161898
phenyl 4-amino-3-hydroxybenzoate
CID 141431742
phenyl 3-amino-4-hydroxybenzoate
CID 154120307
phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate
CID 20724491
diphenyl naphthalene-1,6-dicarboxylate
CID 66591582

Frequently Asked Questions

What is the IUPAC name of phenyl 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate?
The IUPAC name of phenyl 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate (CID 67529778) is phenyl 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate.
What is the SMILES notation for phenyl 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate?
The canonical SMILES for phenyl 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate is O=C(Oc1ccccc1)c1ccc2c(c1)S(=O)(=O)NCN2C1CC1.
What is the InChIKey of phenyl 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate?
The InChIKey is UEZGYPMHSBKYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c20-17(23-14-4-2-1-3-5-14)12-6-9-15-16(10-12)24(21,22)18-11-19(15)13-7-8-13/h1-6,9-10,13,18H,7-8,11H2.
What are the key properties of phenyl 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate?
phenyl 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-cyclopropyl-1,1-dioxo-2,3-dihydro-1λ6,2,4-benzothiadiazine-7-carboxylate is sourced from PubChem (CID 67529778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).