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

C22H18F6N4O4S2 — CID 11490119

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESO=C(Cc1nnc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)s1)N1CCOCC1
InChIInChI=1S/C22H18F6N4O4S2/c23-21(24,25)15-9-14(10-16(11-15)22(26,27)28)13-1-3-17(4-2-13)38(34,35)31-20-30-29-18(37-20)12-19(33)32-5-7-36-8-6-32/h1-4,9-11H,5-8,12H2,(H,30,31)
InChIKeyYTUNEJSDMKDSOO-UHFFFAOYSA-N
MW580.53 g/mol
LogP4.44
Rot. Bonds6

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

4-[3,5-bis(trifluoromethyl)phenyl]-N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 11490119) has the molecular formula C22H18F6N4O4S2 and a molecular weight of 580.53 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID11490119
Molecular FormulaC22H18F6N4O4S2
Molecular Weight580.53 g/mol
Exact Mass580.07
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESO=C(Cc1nnc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)s1)N1CCOCC1
InChIInChI=1S/C22H18F6N4O4S2/c23-21(24,25)15-9-14(10-16(11-15)22(26,27)28)13-1-3-17(4-2-13)38(34,35)31-20-30-29-18(37-20)12-19(33)32-5-7-36-8-6-32/h1-4,9-11H,5-8,12H2,(H,30,31)
InChIKeyYTUNEJSDMKDSOO-UHFFFAOYSA-N
XLogP4.44
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 11455323
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-[3-[4-[[3-(2-morpholin-4-yl-2-oxoethyl)-1,2,4-thiadiazol-5-yl]sulfamoyl]phenyl]phenyl]acetamide
CID 22027960
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 68531720
N-[4-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)benzenesulfonamide
CID 87545409
4-(4-fluorophenyl)-N-[6-(2-morpholin-4-yl-2-oxoethyl)-2-pyridinyl]benzenesulfonamide
CID 11719465
N-[4-(2-morpholin-4-yl-2-oxoethyl)thiophen-3-yl]-2,4-bis(trifluoromethyl)benzenesulfonamide
CID 10174476
N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]-4-propylbenzenesulfonamide
CID 11373211
4-(4-methylsulfanylphenyl)-N-[4-(2-morpholin-4-yl-2-oxoethyl)thiophen-3-yl]benzenesulfonamide
CID 11294744
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-morpholin-4-ylsulfonylbenzamide
CID 16831933

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 11490119) is 4-[3,5-bis(trifluoromethyl)phenyl]-N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is O=C(Cc1nnc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)s1)N1CCOCC1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is YTUNEJSDMKDSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N4O4S2/c23-21(24,25)15-9-14(10-16(11-15)22(26,27)28)13-1-3-17(4-2-13)38(34,35)31-20-30-29-18(37-20)12-19(33)32-5-7-36-8-6-32/h1-4,9-11H,5-8,12H2,(H,30,31).
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
4-[3,5-bis(trifluoromethyl)phenyl]-N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 580.53 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 11490119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).