(3S)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide

C18H18F3N3O6S — CID 95074134

IUPAC(3S)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESCOc1cc(NC(=O)[C@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc(OC)c1OC
InChIInChI=1S/C18H18F3N3O6S/c1-28-12-7-10(8-13(29-2)15(12)30-3)22-17(25)16-23-11-6-9(18(19,20)21)4-5-14(11)31(26,27)24-16/h4-8,16,23-24H,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyKYRUIGVXIUEOKD-INIZCTEOSA-N
MW461.42 g/mol
LogP2.40
Rot. Bonds5

About (3S)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide

(3S)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide (PubChem CID 95074134) has the molecular formula C18H18F3N3O6S and a molecular weight of 461.42 g/mol. Its IUPAC name is (3S)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
PubChem CID95074134
Molecular FormulaC18H18F3N3O6S
Molecular Weight461.42 g/mol
Exact Mass461.09
IUPAC Name(3S)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESCOc1cc(NC(=O)[C@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc(OC)c1OC
InChIInChI=1S/C18H18F3N3O6S/c1-28-12-7-10(8-13(29-2)15(12)30-3)22-17(25)16-23-11-6-9(18(19,20)21)4-5-14(11)31(26,27)24-16/h4-8,16,23-24H,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyKYRUIGVXIUEOKD-INIZCTEOSA-N
XLogP2.40
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 95074133
(3R)-N-(4-chlorophenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 95074107
N-(3-fluoro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 53086459
(3R)-N-(3-chloro-4-methylphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 42584712
(3S)-N-(3,4-dimethoxyphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 92711878
4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)benzamide
CID 92876210
N-(3,5-dimethylphenyl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 53007985
1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17312818
3-[4-(trifluoromethyl)anilino]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 109040860
N-(3-fluoro-4-methylphenyl)-6-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
CID 53086430
1-[2-(4-fluorophenyl)propan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea
CID 113216229
propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
CID 92867852

Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The IUPAC name of (3S)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide (CID 95074134) is (3S)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide.
What is the SMILES notation for (3S)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The canonical SMILES for (3S)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide is COc1cc(NC(=O)[C@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc(OC)c1OC.
What is the InChIKey of (3S)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The InChIKey is KYRUIGVXIUEOKD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18F3N3O6S/c1-28-12-7-10(8-13(29-2)15(12)30-3)22-17(25)16-23-11-6-9(18(19,20)21)4-5-14(11)31(26,27)24-16/h4-8,16,23-24H,1-3H3,(H,22,25)/t16-/m0/s1.
What are the key properties of (3S)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
(3S)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide has a molecular weight of 461.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dioxo-6-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide is sourced from PubChem (CID 95074134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).