N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-sulfonamide

C21H15F3N4O2S2 — CID 46700978

IUPACN-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-sulfonamide
SMILESO=S(=O)(Nc1nnc(C(c2ccccc2)c2ccccc2)s1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H15F3N4O2S2/c22-21(23,24)17-12-11-16(13-25-17)32(29,30)28-20-27-26-19(31-20)18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,18H,(H,27,28)
InChIKeyMVOURXVSZIPZAW-UHFFFAOYSA-N
MW476.51 g/mol
LogP4.93
Rot. Bonds6

About N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-sulfonamide

N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-sulfonamide (PubChem CID 46700978) has the molecular formula C21H15F3N4O2S2 and a molecular weight of 476.51 g/mol. Its IUPAC name is N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-sulfonamide
PubChem CID46700978
Molecular FormulaC21H15F3N4O2S2
Molecular Weight476.51 g/mol
Exact Mass476.06
IUPAC NameN-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-sulfonamide
SMILESO=S(=O)(Nc1nnc(C(c2ccccc2)c2ccccc2)s1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C21H15F3N4O2S2/c22-21(23,24)17-12-11-16(13-25-17)32(29,30)28-20-27-26-19(31-20)18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,18H,(H,27,28)
InChIKeyMVOURXVSZIPZAW-UHFFFAOYSA-N
XLogP4.93
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-sulfonamide?
The IUPAC name of N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-sulfonamide (CID 46700978) is N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-sulfonamide.
What is the SMILES notation for N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-sulfonamide?
The canonical SMILES for N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-sulfonamide is O=S(=O)(Nc1nnc(C(c2ccccc2)c2ccccc2)s1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-sulfonamide?
The InChIKey is MVOURXVSZIPZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S2/c22-21(23,24)17-12-11-16(13-25-17)32(29,30)28-20-27-26-19(31-20)18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,18H,(H,27,28).
What are the key properties of N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-sulfonamide?
N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-sulfonamide has a molecular weight of 476.51 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-6-(trifluoromethyl)pyridine-3-sulfonamide is sourced from PubChem (CID 46700978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).