6-chloro-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide

C14H9ClF3N3O3S — CID 146301353

IUPAC6-chloro-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1cc2c(cc1Cl)NCNS2(=O)=O
InChIInChI=1S/C14H9ClF3N3O3S/c15-8-4-11-12(25(23,24)20-5-19-11)3-7(8)14(22)21-6-1-9(16)13(18)10(17)2-6/h1-4,19-20H,5H2,(H,21,22)
InChIKeyHSVPYKDXHKABFH-UHFFFAOYSA-N
MW391.76 g/mol
LogP2.67
Rot. Bonds2

About 6-chloro-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide

6-chloro-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide (PubChem CID 146301353) has the molecular formula C14H9ClF3N3O3S and a molecular weight of 391.76 g/mol. Its IUPAC name is 6-chloro-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound Name6-chloro-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
PubChem CID146301353
Molecular FormulaC14H9ClF3N3O3S
Molecular Weight391.76 g/mol
Exact Mass391.00
IUPAC Name6-chloro-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1cc2c(cc1Cl)NCNS2(=O)=O
InChIInChI=1S/C14H9ClF3N3O3S/c15-8-4-11-12(25(23,24)20-5-19-11)3-7(8)14(22)21-6-1-9(16)13(18)10(17)2-6/h1-4,19-20H,5H2,(H,21,22)
InChIKeyHSVPYKDXHKABFH-UHFFFAOYSA-N
XLogP2.67
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.76
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of 6-chloro-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide (CID 146301353) is 6-chloro-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for 6-chloro-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for 6-chloro-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide is O=C(Nc1cc(F)c(F)c(F)c1)c1cc2c(cc1Cl)NCNS2(=O)=O.
What is the InChIKey of 6-chloro-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is HSVPYKDXHKABFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3O3S/c15-8-4-11-12(25(23,24)20-5-19-11)3-7(8)14(22)21-6-1-9(16)13(18)10(17)2-6/h1-4,19-20H,5H2,(H,21,22).
What are the key properties of 6-chloro-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide?
6-chloro-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 391.76 g/mol, XLogP of 2.67, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 146301353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).