3-(4-methoxyphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

C15H14F3N3O5S2 — CID 4202154

IUPAC3-(4-methoxyphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCOc1ccc(C2Nc3cc(C(F)(F)F)c(S(N)(=O)=O)cc3S(=O)(=O)N2)cc1
InChIInChI=1S/C15H14F3N3O5S2/c1-26-9-4-2-8(3-5-9)14-20-11-6-10(15(16,17)18)12(27(19,22)23)7-13(11)28(24,25)21-14/h2-7,14,20-21H,1H3,(H2,19,22,23)
InChIKeyLUXJUHWYZNMDMQ-UHFFFAOYSA-N
MW437.42 g/mol
LogP1.76
Rot. Bonds3

About 3-(4-methoxyphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

3-(4-methoxyphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 4202154) has the molecular formula C15H14F3N3O5S2 and a molecular weight of 437.42 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID4202154
Molecular FormulaC15H14F3N3O5S2
Molecular Weight437.42 g/mol
Exact Mass437.03
IUPAC Name3-(4-methoxyphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCOc1ccc(C2Nc3cc(C(F)(F)F)c(S(N)(=O)=O)cc3S(=O)(=O)N2)cc1
InChIInChI=1S/C15H14F3N3O5S2/c1-26-9-4-2-8(3-5-9)14-20-11-6-10(15(16,17)18)12(27(19,22)23)7-13(11)28(24,25)21-14/h2-7,14,20-21H,1H3,(H2,19,22,23)
InChIKeyLUXJUHWYZNMDMQ-UHFFFAOYSA-N
XLogP1.76
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1,1-dioxo-3-(2-phenylethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 154184332
(3R)-6-chloro-3-(3,4-dichlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
CID 2345714
3-(furan-2-ylmethyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 154171340
6-chloro-3-[(4-methoxyphenyl)methylsulfanylmethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 134115366
(3R)-6-chloro-3-(2,3-dimethoxyphenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 51923138
2-acetyloxybenzoic acid;1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 67874555
2-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 175046961
5-methyl-2,4-bis(trifluoromethyl)benzenesulfonamide
CID 119007924
(3S)-6-chloro-1,1-dioxo-3-[(1R)-1-phenylethyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
CID 76960355
(3S)-3-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 51966284
4-ethyl-2,5-bis(trifluoromethyl)benzenesulfonamide
CID 119003631
5-(4-methoxyphenyl)sulfonyl-2-(trifluoromethyl)aniline
CID 57430824

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 3-(4-methoxyphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (CID 4202154) is 3-(4-methoxyphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 3-(4-methoxyphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is COc1ccc(C2Nc3cc(C(F)(F)F)c(S(N)(=O)=O)cc3S(=O)(=O)N2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is LUXJUHWYZNMDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O5S2/c1-26-9-4-2-8(3-5-9)14-20-11-6-10(15(16,17)18)12(27(19,22)23)7-13(11)28(24,25)21-14/h2-7,14,20-21H,1H3,(H2,19,22,23).
What are the key properties of 3-(4-methoxyphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
3-(4-methoxyphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 437.42 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 4202154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).