3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide

C20H18F3N3O4S2 — CID 41039419

IUPAC3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(F)c(F)c(F)cc4s3)c2)C[C@@H](C)O1
InChIInChI=1S/C20H18F3N3O4S2/c1-10-8-26(9-11(2)30-10)32(28,29)13-5-3-4-12(6-13)19(27)25-20-24-18-15(31-20)7-14(21)16(22)17(18)23/h3-7,10-11H,8-9H2,1-2H3,(H,24,25,27)/t10-,11-/m1/s1
InChIKeyJFDXJGHPZLYRDG-GHMZBOCLSA-N
MW485.51 g/mol
LogP3.76
Rot. Bonds4

About 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide

3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41039419) has the molecular formula C20H18F3N3O4S2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide
PubChem CID41039419
Molecular FormulaC20H18F3N3O4S2
Molecular Weight485.51 g/mol
Exact Mass485.07
IUPAC Name3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide
SMILESC[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(F)c(F)c(F)cc4s3)c2)C[C@@H](C)O1
InChIInChI=1S/C20H18F3N3O4S2/c1-10-8-26(9-11(2)30-10)32(28,29)13-5-3-4-12(6-13)19(27)25-20-24-18-15(31-20)7-14(21)16(22)17(18)23/h3-7,10-11H,8-9H2,1-2H3,(H,24,25,27)/t10-,11-/m1/s1
InChIKeyJFDXJGHPZLYRDG-GHMZBOCLSA-N
XLogP3.76
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 2093055
3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide
CID 2378618
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 41101367
N-(4-chloro-2-fluorophenyl)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 2078421
N-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26087542
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 5175673
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2152308
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 5062728
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-pyridin-2-ylbenzamide
CID 35034712
N-(4-acetylphenyl)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40790972
N-(3,5-dichlorophenyl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 17432441
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2382444

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide (CID 41039419) is 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide is C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(F)c(F)c(F)cc4s3)c2)C[C@@H](C)O1.
What is the InChIKey of 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is JFDXJGHPZLYRDG-GHMZBOCLSA-N. The full InChI is InChI=1S/C20H18F3N3O4S2/c1-10-8-26(9-11(2)30-10)32(28,29)13-5-3-4-12(6-13)19(27)25-20-24-18-15(31-20)7-14(21)16(22)17(18)23/h3-7,10-11H,8-9H2,1-2H3,(H,24,25,27)/t10-,11-/m1/s1.
What are the key properties of 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide?
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 485.51 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41039419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).