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

C25H20F3N3O4S2 — CID 121125146

IUPACN-methyl-N-phenyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CC(Oc3nc4c(C(F)(F)F)cccc4s3)C2)cc1
InChIInChI=1S/C25H20F3N3O4S2/c1-30(17-6-3-2-4-7-17)37(33,34)19-12-10-16(11-13-19)23(32)31-14-18(15-31)35-24-29-22-20(25(26,27)28)8-5-9-21(22)36-24/h2-13,18H,14-15H2,1H3
InChIKeyUCPGAVREPXQOKK-UHFFFAOYSA-N
MW547.58 g/mol
LogP5.04
Rot. Bonds6

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

N-methyl-N-phenyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide (PubChem CID 121125146) has the molecular formula C25H20F3N3O4S2 and a molecular weight of 547.58 g/mol. Its IUPAC name is N-methyl-N-phenyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-phenyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide
PubChem CID121125146
Molecular FormulaC25H20F3N3O4S2
Molecular Weight547.58 g/mol
Exact Mass547.08
IUPAC NameN-methyl-N-phenyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CC(Oc3nc4c(C(F)(F)F)cccc4s3)C2)cc1
InChIInChI=1S/C25H20F3N3O4S2/c1-30(17-6-3-2-4-7-17)37(33,34)19-12-10-16(11-13-19)23(32)31-14-18(15-31)35-24-29-22-20(25(26,27)28)8-5-9-21(22)36-24/h2-13,18H,14-15H2,1H3
InChIKeyUCPGAVREPXQOKK-UHFFFAOYSA-N
XLogP5.04
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide
CID 71796240
4-[methyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 121045762
4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)-N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 121047181
4-[4-(1,3-benzothiazol-2-yloxymethyl)piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 121106137
N-methyl-N-phenyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 16938640
N-methyl-4-(4-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 2473147
N-[4-[4-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 3119066
4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 41115150
4-(4-aminopiperidine-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride
CID 119375145
N-methyl-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 1107832
N-methyl-N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 2715498
(4-methylsulfonylphenyl)-(3-phenoxyazetidin-1-yl)methanone
CID 136523106

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-phenyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-methyl-N-phenyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide (CID 121125146) is N-methyl-N-phenyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-N-phenyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-phenyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide is CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CC(Oc3nc4c(C(F)(F)F)cccc4s3)C2)cc1.
What is the InChIKey of N-methyl-N-phenyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide?
The InChIKey is UCPGAVREPXQOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4S2/c1-30(17-6-3-2-4-7-17)37(33,34)19-12-10-16(11-13-19)23(32)31-14-18(15-31)35-24-29-22-20(25(26,27)28)8-5-9-21(22)36-24/h2-13,18H,14-15H2,1H3.
What are the key properties of N-methyl-N-phenyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide?
N-methyl-N-phenyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide has a molecular weight of 547.58 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-phenyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 121125146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).