N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide

C22H15ClFN3O3S2 — CID 155943040

IUPACN-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
SMILESO=C(Nc1nnc(-c2ccc(CS(=O)(=O)c3ccc(Cl)cc3)cc2)s1)c1cccc(F)c1
InChIInChI=1S/C22H15ClFN3O3S2/c23-17-8-10-19(11-9-17)32(29,30)13-14-4-6-15(7-5-14)21-26-27-22(31-21)25-20(28)16-2-1-3-18(24)12-16/h1-12H,13H2,(H,25,27,28)
InChIKeyKSFVRFDZYIAAIG-UHFFFAOYSA-N
MW487.97 g/mol
LogP5.22
Rot. Bonds6

About N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide

N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide (PubChem CID 155943040) has the molecular formula C22H15ClFN3O3S2 and a molecular weight of 487.97 g/mol. Its IUPAC name is N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
PubChem CID155943040
Molecular FormulaC22H15ClFN3O3S2
Molecular Weight487.97 g/mol
Exact Mass487.02
IUPAC NameN-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
SMILESO=C(Nc1nnc(-c2ccc(CS(=O)(=O)c3ccc(Cl)cc3)cc2)s1)c1cccc(F)c1
InChIInChI=1S/C22H15ClFN3O3S2/c23-17-8-10-19(11-9-17)32(29,30)13-14-4-6-15(7-5-14)21-26-27-22(31-21)25-20(28)16-2-1-3-18(24)12-16/h1-12H,13H2,(H,25,27,28)
InChIKeyKSFVRFDZYIAAIG-UHFFFAOYSA-N
XLogP5.22
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.97
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 155943042
N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 155943037
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 16813777
N-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 44616120
3-fluoro-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1440659
N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenyl)cyclopropane-1-carboxamide
CID 155943044
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-chlorobenzamide
CID 5050273
3,4-difluoro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 27991331
4-chloro-N-[5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100645181
N-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2,6-difluorobenzamide
CID 134095579
4-fluoro-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 741034
1-(4-chlorophenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea
CID 744032

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide (CID 155943040) is N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide is O=C(Nc1nnc(-c2ccc(CS(=O)(=O)c3ccc(Cl)cc3)cc2)s1)c1cccc(F)c1.
What is the InChIKey of N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide?
The InChIKey is KSFVRFDZYIAAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O3S2/c23-17-8-10-19(11-9-17)32(29,30)13-14-4-6-15(7-5-14)21-26-27-22(31-21)25-20(28)16-2-1-3-18(24)12-16/h1-12H,13H2,(H,25,27,28).
What are the key properties of N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide?
N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide has a molecular weight of 487.97 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 155943040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).