N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide

C21H19F3N4O5S2 — CID 11455323

IUPACN-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESO=C(Cc1nnc(NS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)s1)N1CCOCC1
InChIInChI=1S/C21H19F3N4O5S2/c22-21(23,24)33-16-5-1-14(2-6-16)15-3-7-17(8-4-15)35(30,31)27-20-26-25-18(34-20)13-19(29)28-9-11-32-12-10-28/h1-8H,9-13H2,(H,26,27)
InChIKeyGNMXEKTUXDWBCJ-UHFFFAOYSA-N
MW528.53 g/mol
LogP3.31
Rot. Bonds7

About N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide

N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide (PubChem CID 11455323) has the molecular formula C21H19F3N4O5S2 and a molecular weight of 528.53 g/mol. Its IUPAC name is N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
PubChem CID11455323
Molecular FormulaC21H19F3N4O5S2
Molecular Weight528.53 g/mol
Exact Mass528.07
IUPAC NameN-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESO=C(Cc1nnc(NS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)s1)N1CCOCC1
InChIInChI=1S/C21H19F3N4O5S2/c22-21(23,24)33-16-5-1-14(2-6-16)15-3-7-17(8-4-15)35(30,31)27-20-26-25-18(34-20)13-19(29)28-9-11-32-12-10-28/h1-8H,9-13H2,(H,26,27)
InChIKeyGNMXEKTUXDWBCJ-UHFFFAOYSA-N
XLogP3.31
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3,5-bis(trifluoromethyl)phenyl]-N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 11490119
4-(3,4-dichlorophenyl)-N-[3-(2-morpholin-4-yl-2-oxoethyl)-1,2,4-thiadiazol-5-yl]benzenesulfonamide
CID 22028078
N-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide
CID 10216285
N-[5-(2-oxo-2-thiomorpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide
CID 10224344
N-[5-[2-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 68653949
N-morpholin-4-yl-4-(trifluoromethoxy)benzenesulfonamide
CID 4998109
N-[3-[4-[[3-(2-morpholin-4-yl-2-oxoethyl)-1,2,4-thiadiazol-5-yl]sulfamoyl]phenyl]phenyl]acetamide
CID 22027960
N-(3-oxo-3-piperidin-1-ylpropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 27658627
N-[(1-morpholin-4-ylcyclobutyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 139029418
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 68531720
2-[2-acetyl-3,5-dihydroxy-6-[4-(trifluoromethoxy)phenyl]phenyl]-1-morpholin-4-ylethanone
CID 25152058
3-methoxy-N-[2-[5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193850

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?
The IUPAC name of N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide (CID 11455323) is N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide is O=C(Cc1nnc(NS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)s1)N1CCOCC1.
What is the InChIKey of N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?
The InChIKey is GNMXEKTUXDWBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O5S2/c22-21(23,24)33-16-5-1-14(2-6-16)15-3-7-17(8-4-15)35(30,31)27-20-26-25-18(34-20)13-19(29)28-9-11-32-12-10-28/h1-8H,9-13H2,(H,26,27).
What are the key properties of N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?
N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide has a molecular weight of 528.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 11455323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).