N,N-dimethyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide

C20H18F3N3O4S2 — CID 71796240

IUPACN,N-dimethyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2CC(Oc3nc4c(C(F)(F)F)cccc4s3)C2)cc1
InChIInChI=1S/C20H18F3N3O4S2/c1-25(2)32(28,29)14-8-6-12(7-9-14)18(27)26-10-13(11-26)30-19-24-17-15(20(21,22)23)4-3-5-16(17)31-19/h3-9,13H,10-11H2,1-2H3
InChIKeyARVBSIDTPUHFER-UHFFFAOYSA-N
MW485.51 g/mol
LogP3.47
Rot. Bonds5

About N,N-dimethyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide

N,N-dimethyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide (PubChem CID 71796240) has the molecular formula C20H18F3N3O4S2 and a molecular weight of 485.51 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide
PubChem CID71796240
Molecular FormulaC20H18F3N3O4S2
Molecular Weight485.51 g/mol
Exact Mass485.07
IUPAC NameN,N-dimethyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2CC(Oc3nc4c(C(F)(F)F)cccc4s3)C2)cc1
InChIInChI=1S/C20H18F3N3O4S2/c1-25(2)32(28,29)14-8-6-12(7-9-14)18(27)26-10-13(11-26)30-19-24-17-15(20(21,22)23)4-3-5-16(17)31-19/h3-9,13H,10-11H2,1-2H3
InChIKeyARVBSIDTPUHFER-UHFFFAOYSA-N
XLogP3.47
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-phenyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide
CID 121125146
(4-methylphenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251806
4-[3-(1H-benzimidazol-2-yl)azetidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 90505752
N,N-dimethyl-4-(3-pyridazin-3-yloxypyrrolidine-1-carbonyl)benzenesulfonamide
CID 90638303
4-[3-(cyclopropylmethoxy)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 121197435
N-cyclohexyl-4-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 43981887
(5-bromo-3-pyridinyl)-[3-[(4-chloro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]methanone
CID 71796217
(4-bromophenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251830
tert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate
CID 91624003
N,N-dimethyl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 2401851
(4-morpholin-4-ylsulfonylphenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251891
(4-chlorophenyl)-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122250815

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide (CID 71796240) is N,N-dimethyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(Oc3nc4c(C(F)(F)F)cccc4s3)C2)cc1.
What is the InChIKey of N,N-dimethyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide?
The InChIKey is ARVBSIDTPUHFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S2/c1-25(2)32(28,29)14-8-6-12(7-9-14)18(27)26-10-13(11-26)30-19-24-17-15(20(21,22)23)4-3-5-16(17)31-19/h3-9,13H,10-11H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide?
N,N-dimethyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide has a molecular weight of 485.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 71796240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).