N-(quinolin-4-ylmethyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide

C18H12F3N3O3S2 — CID 76901119

IUPACN-(quinolin-4-ylmethyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCc1ccnc2ccccc12)c1ccc(-c2cc(C(F)(F)F)on2)s1
InChIInChI=1S/C18H12F3N3O3S2/c19-18(20,21)16-9-14(24-27-16)15-5-6-17(28-15)29(25,26)23-10-11-7-8-22-13-4-2-1-3-12(11)13/h1-9,23H,10H2
InChIKeySAKQSGITFWHPSK-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.45
Rot. Bonds5

About N-(quinolin-4-ylmethyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide

N-(quinolin-4-ylmethyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide (PubChem CID 76901119) has the molecular formula C18H12F3N3O3S2 and a molecular weight of 439.44 g/mol. Its IUPAC name is N-(quinolin-4-ylmethyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(quinolin-4-ylmethyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
PubChem CID76901119
Molecular FormulaC18H12F3N3O3S2
Molecular Weight439.44 g/mol
Exact Mass439.03
IUPAC NameN-(quinolin-4-ylmethyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCc1ccnc2ccccc12)c1ccc(-c2cc(C(F)(F)F)on2)s1
InChIInChI=1S/C18H12F3N3O3S2/c19-18(20,21)16-9-14(24-27-16)15-5-6-17(28-15)29(25,26)23-10-11-7-8-22-13-4-2-1-3-12(11)13/h1-9,23H,10H2
InChIKeySAKQSGITFWHPSK-UHFFFAOYSA-N
XLogP4.45
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(quinolin-4-ylmethyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The IUPAC name of N-(quinolin-4-ylmethyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide (CID 76901119) is N-(quinolin-4-ylmethyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-(quinolin-4-ylmethyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-(quinolin-4-ylmethyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide is O=S(=O)(NCc1ccnc2ccccc12)c1ccc(-c2cc(C(F)(F)F)on2)s1.
What is the InChIKey of N-(quinolin-4-ylmethyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is SAKQSGITFWHPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3S2/c19-18(20,21)16-9-14(24-27-16)15-5-6-17(28-15)29(25,26)23-10-11-7-8-22-13-4-2-1-3-12(11)13/h1-9,23H,10H2.
What are the key properties of N-(quinolin-4-ylmethyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
N-(quinolin-4-ylmethyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 439.44 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(quinolin-4-ylmethyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 76901119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).