(3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide

C16H13ClF3N3O3S — CID 42584712

IUPAC(3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1Cl
InChIInChI=1S/C16H13ClF3N3O3S/c1-8-2-4-10(7-11(8)17)21-15(24)14-22-12-6-9(16(18,19)20)3-5-13(12)27(25,26)23-14/h2-7,14,22-23H,1H3,(H,21,24)/t14-/m1/s1
InChIKeyDWWBFLKZILDWQQ-CQSZACIVSA-N
MW419.81 g/mol
LogP3.34
Rot. Bonds2

About (3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide

(3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide (PubChem CID 42584712) has the molecular formula C16H13ClF3N3O3S and a molecular weight of 419.81 g/mol. Its IUPAC name is (3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
PubChem CID42584712
Molecular FormulaC16H13ClF3N3O3S
Molecular Weight419.81 g/mol
Exact Mass419.03
IUPAC Name(3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1Cl
InChIInChI=1S/C16H13ClF3N3O3S/c1-8-2-4-10(7-11(8)17)21-15(24)14-22-12-6-9(16(18,19)20)3-5-13(12)27(25,26)23-14/h2-7,14,22-23H,1H3,(H,21,24)/t14-/m1/s1
InChIKeyDWWBFLKZILDWQQ-CQSZACIVSA-N
XLogP3.34
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.81
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The IUPAC name of (3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide (CID 42584712) is (3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The canonical SMILES for (3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide is Cc1ccc(NC(=O)[C@@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1Cl.
What is the InChIKey of (3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The InChIKey is DWWBFLKZILDWQQ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H13ClF3N3O3S/c1-8-2-4-10(7-11(8)17)21-15(24)14-22-12-6-9(16(18,19)20)3-5-13(12)27(25,26)23-14/h2-7,14,22-23H,1H3,(H,21,24)/t14-/m1/s1.
What are the key properties of (3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
(3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide has a molecular weight of 419.81 g/mol, XLogP of 3.34, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide is sourced from PubChem (CID 42584712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).