4-(3,4-dimethoxyphenyl)sulfonyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine

C17H16F3NO4S2 — CID 71847833

IUPAC4-(3,4-dimethoxyphenyl)sulfonyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine
SMILESCOc1ccc(S(=O)(=O)N2CCSc3ccc(C(F)(F)F)cc32)cc1OC
InChIInChI=1S/C17H16F3NO4S2/c1-24-14-5-4-12(10-15(14)25-2)27(22,23)21-7-8-26-16-6-3-11(9-13(16)21)17(18,19)20/h3-6,9-10H,7-8H2,1-2H3
InChIKeyKJBHIDKONJGCML-UHFFFAOYSA-N
MW419.45 g/mol
LogP4.02
Rot. Bonds4

About 4-(3,4-dimethoxyphenyl)sulfonyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine

4-(3,4-dimethoxyphenyl)sulfonyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine (PubChem CID 71847833) has the molecular formula C17H16F3NO4S2 and a molecular weight of 419.45 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)sulfonyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)sulfonyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine
PubChem CID71847833
Molecular FormulaC17H16F3NO4S2
Molecular Weight419.45 g/mol
Exact Mass419.05
IUPAC Name4-(3,4-dimethoxyphenyl)sulfonyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine
SMILESCOc1ccc(S(=O)(=O)N2CCSc3ccc(C(F)(F)F)cc32)cc1OC
InChIInChI=1S/C17H16F3NO4S2/c1-24-14-5-4-12(10-15(14)25-2)27(22,23)21-7-8-26-16-6-3-11(9-13(16)21)17(18,19)20/h3-6,9-10H,7-8H2,1-2H3
InChIKeyKJBHIDKONJGCML-UHFFFAOYSA-N
XLogP4.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-methoxy-5-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-5-methylimidazolidine-2,4-dione
CID 47075418
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 37479505
1-(3,4-dimethoxyphenyl)sulfonyl-4,4-dimethyl-2,3-dihydroquinoline
CID 91946252
4-[2-(3,4-dimethoxyphenyl)ethenylsulfonyl]-2,3-dihydro-1,4-benzothiazine
CID 75953930
N-[2-bromo-5-(trifluoromethyl)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 3673707
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 6952496
1-(benzenesulfonyl)-5-[2-methoxy-4-(trifluoromethyl)phenyl]-2,3-dihydroindole
CID 141206222
4-cyclopropylidene-1-(3,4-dimethoxyphenyl)sulfonylpiperidine
CID 121187227
7-chloro-4-[4-(trifluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 134124570
[2-methoxy-5-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
CID 164894079
1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 46283512
6-chloro-1-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-ol
CID 110636425

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)sulfonyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine?
The IUPAC name of 4-(3,4-dimethoxyphenyl)sulfonyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine (CID 71847833) is 4-(3,4-dimethoxyphenyl)sulfonyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)sulfonyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)sulfonyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine is COc1ccc(S(=O)(=O)N2CCSc3ccc(C(F)(F)F)cc32)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)sulfonyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine?
The InChIKey is KJBHIDKONJGCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4S2/c1-24-14-5-4-12(10-15(14)25-2)27(22,23)21-7-8-26-16-6-3-11(9-13(16)21)17(18,19)20/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)sulfonyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine?
4-(3,4-dimethoxyphenyl)sulfonyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine has a molecular weight of 419.45 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)sulfonyl-6-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine is sourced from PubChem (CID 71847833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).