N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(trifluoromethyl)benzenesulfonamide

C18H16F3N3O3S2 — CID 29099805

IUPACN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O3S2/c19-18(20,21)12-1-4-14(5-2-12)29(25,26)23-13-3-6-15-16(11-13)28-17(22-15)24-7-9-27-10-8-24/h1-6,11,23H,7-10H2
InChIKeyOKPFKBNQEYOSRA-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.95
Rot. Bonds4

About N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(trifluoromethyl)benzenesulfonamide

N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 29099805) has the molecular formula C18H16F3N3O3S2 and a molecular weight of 443.47 g/mol. Its IUPAC name is N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(trifluoromethyl)benzenesulfonamide
PubChem CID29099805
Molecular FormulaC18H16F3N3O3S2
Molecular Weight443.47 g/mol
Exact Mass443.06
IUPAC NameN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O3S2/c19-18(20,21)12-1-4-14(5-2-12)29(25,26)23-13-3-6-15-16(11-13)28-17(22-15)24-7-9-27-10-8-24/h1-6,11,23H,7-10H2
InChIKeyOKPFKBNQEYOSRA-UHFFFAOYSA-N
XLogP3.95
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-nitrobenzenesulfonamide
CID 39770439
1-acetyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2,3-dihydroindole-5-sulfonamide
CID 24510185
3,5-dimethyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-4-sulfonamide
CID 9116131
3-[(4-fluorophenyl)sulfonylamino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
CID 24637733
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 56538097
(2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide
CID 32622162
1-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119833426
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 121108415
N-[6-[[4-(trifluoromethyl)phenyl]sulfamoyl]-1,3-benzothiazol-2-yl]acetamide
CID 141164540
1-cycloheptyl-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea
CID 75466716
4-(6-chloro-1,3-benzothiazol-2-yl)morpholine
CID 2741382
4-methyl-N-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169370241

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(trifluoromethyl)benzenesulfonamide (CID 29099805) is N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OKPFKBNQEYOSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S2/c19-18(20,21)12-1-4-14(5-2-12)29(25,26)23-13-3-6-15-16(11-13)28-17(22-15)24-7-9-27-10-8-24/h1-6,11,23H,7-10H2.
What are the key properties of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(trifluoromethyl)benzenesulfonamide?
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 443.47 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 29099805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).