N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethoxy)benzenesulfonamide

C16H13F3N2O3S2 — CID 78845500

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCc1nc2ccccc2s1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O3S2/c17-16(18,19)24-11-4-3-5-12(10-11)26(22,23)20-9-8-15-21-13-6-1-2-7-14(13)25-15/h1-7,10,20H,8-9H2
InChIKeyRBXDGLUNLPHZRS-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.72
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethoxy)benzenesulfonamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 78845500) has the molecular formula C16H13F3N2O3S2 and a molecular weight of 402.42 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID78845500
Molecular FormulaC16H13F3N2O3S2
Molecular Weight402.42 g/mol
Exact Mass402.03
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCc1nc2ccccc2s1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O3S2/c17-16(18,19)24-11-4-3-5-12(10-11)26(22,23)20-9-8-15-21-13-6-1-2-7-14(13)25-15/h1-7,10,20H,8-9H2
InChIKeyRBXDGLUNLPHZRS-UHFFFAOYSA-N
XLogP3.72
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]naphthalene-2-sulfonamide
CID 9190734
N-(3-phenylpropyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 31687969
N-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 62659680
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 78809854
N-ethyl-3-(trifluoromethoxy)benzenesulfonamide
CID 43243258
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55520288
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylpyrazole-4-sulfonamide
CID 71866461
4-[2-(1,3-benzothiazol-2-yl)ethylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 167952980
N-[2-(1,3-benzothiazol-2-yl)ethyl]thiophene-2-sulfonamide
CID 9190738
N-[3-(methylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 119965033
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4643082
N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 120723484

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethoxy)benzenesulfonamide (CID 78845500) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCCc1nc2ccccc2s1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is RBXDGLUNLPHZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3S2/c17-16(18,19)24-11-4-3-5-12(10-11)26(22,23)20-9-8-15-21-13-6-1-2-7-14(13)25-15/h1-7,10,20H,8-9H2.
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethoxy)benzenesulfonamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 402.42 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 78845500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).