N-[5-[2-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzenesulfonamide

C17H13ClF3N3O4S2 — CID 68653949

IUPACN-[5-[2-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1nnc(CCOc2ccc(Cl)cc2)s1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H13ClF3N3O4S2/c18-11-1-3-12(4-2-11)27-10-9-15-22-23-16(29-15)24-30(25,26)14-7-5-13(6-8-14)28-17(19,20)21/h1-8H,9-10H2,(H,23,24)
InChIKeyJDILCAGVRSRLPO-UHFFFAOYSA-N
MW479.89 g/mol
LogP4.51
Rot. Bonds8

About N-[5-[2-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[5-[2-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 68653949) has the molecular formula C17H13ClF3N3O4S2 and a molecular weight of 479.89 g/mol. Its IUPAC name is N-[5-[2-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID68653949
Molecular FormulaC17H13ClF3N3O4S2
Molecular Weight479.89 g/mol
Exact Mass479.00
IUPAC NameN-[5-[2-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1nnc(CCOc2ccc(Cl)cc2)s1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H13ClF3N3O4S2/c18-11-1-3-12(4-2-11)27-10-9-15-22-23-16(29-15)24-30(25,26)14-7-5-13(6-8-14)28-17(19,20)21/h1-8H,9-10H2,(H,23,24)
InChIKeyJDILCAGVRSRLPO-UHFFFAOYSA-N
XLogP4.51
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N'-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzenesulfonohydrazide
CID 68654000
1-(4-chlorophenyl)-N-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide
CID 46971770
4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 697506
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide
CID 3383419
3-methoxy-N-[2-[5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193850
N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 11455323
4-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 25041652
4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 749784
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-propylbenzenesulfonamide
CID 3414696
N-(4-ethylphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154312
N-(2,4,5-trichlorophenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154276
4-chloro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzenesulfonamide
CID 31113443

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[5-[2-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 68653949) is N-[5-[2-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[5-[2-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[5-[2-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(Nc1nnc(CCOc2ccc(Cl)cc2)s1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[5-[2-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is JDILCAGVRSRLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O4S2/c18-11-1-3-12(4-2-11)27-10-9-15-22-23-16(29-15)24-30(25,26)14-7-5-13(6-8-14)28-17(19,20)21/h1-8H,9-10H2,(H,23,24).
What are the key properties of N-[5-[2-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[5-[2-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 479.89 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 68653949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).