N-(1,2,4-thiadiazol-5-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-1,3-dihydroisoindole-5-sulfonamide

C22H16F3N5O4S2 — CID 59432905

IUPACN-(1,2,4-thiadiazol-5-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-1,3-dihydroisoindole-5-sulfonamide
SMILESO=C(COc1ccnc2c(C(F)(F)F)cccc12)N1Cc2ccc(S(=O)(=O)Nc3ncns3)cc2C1
InChIInChI=1S/C22H16F3N5O4S2/c23-22(24,25)17-3-1-2-16-18(6-7-26-20(16)17)34-11-19(31)30-9-13-4-5-15(8-14(13)10-30)36(32,33)29-21-27-12-28-35-21/h1-8,12H,9-11H2,(H,27,28,29)
InChIKeyAOUSDWALNYCTQZ-UHFFFAOYSA-N
MW535.53 g/mol
LogP3.83
Rot. Bonds6

About N-(1,2,4-thiadiazol-5-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-1,3-dihydroisoindole-5-sulfonamide

N-(1,2,4-thiadiazol-5-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-1,3-dihydroisoindole-5-sulfonamide (PubChem CID 59432905) has the molecular formula C22H16F3N5O4S2 and a molecular weight of 535.53 g/mol. Its IUPAC name is N-(1,2,4-thiadiazol-5-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-1,3-dihydroisoindole-5-sulfonamide.

Molecular Properties

Compound NameN-(1,2,4-thiadiazol-5-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-1,3-dihydroisoindole-5-sulfonamide
PubChem CID59432905
Molecular FormulaC22H16F3N5O4S2
Molecular Weight535.53 g/mol
Exact Mass535.06
IUPAC NameN-(1,2,4-thiadiazol-5-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-1,3-dihydroisoindole-5-sulfonamide
SMILESO=C(COc1ccnc2c(C(F)(F)F)cccc12)N1Cc2ccc(S(=O)(=O)Nc3ncns3)cc2C1
InChIInChI=1S/C22H16F3N5O4S2/c23-22(24,25)17-3-1-2-16-18(6-7-26-20(16)17)34-11-19(31)30-9-13-4-5-15(8-14(13)10-30)36(32,33)29-21-27-12-28-35-21/h1-8,12H,9-11H2,(H,27,28,29)
InChIKeyAOUSDWALNYCTQZ-UHFFFAOYSA-N
XLogP3.83
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,4-thiadiazol-5-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-1,3-dihydroisoindole-5-sulfonamide?
The IUPAC name of N-(1,2,4-thiadiazol-5-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-1,3-dihydroisoindole-5-sulfonamide (CID 59432905) is N-(1,2,4-thiadiazol-5-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-1,3-dihydroisoindole-5-sulfonamide.
What is the SMILES notation for N-(1,2,4-thiadiazol-5-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-1,3-dihydroisoindole-5-sulfonamide?
The canonical SMILES for N-(1,2,4-thiadiazol-5-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-1,3-dihydroisoindole-5-sulfonamide is O=C(COc1ccnc2c(C(F)(F)F)cccc12)N1Cc2ccc(S(=O)(=O)Nc3ncns3)cc2C1.
What is the InChIKey of N-(1,2,4-thiadiazol-5-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-1,3-dihydroisoindole-5-sulfonamide?
The InChIKey is AOUSDWALNYCTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O4S2/c23-22(24,25)17-3-1-2-16-18(6-7-26-20(16)17)34-11-19(31)30-9-13-4-5-15(8-14(13)10-30)36(32,33)29-21-27-12-28-35-21/h1-8,12H,9-11H2,(H,27,28,29).
What are the key properties of N-(1,2,4-thiadiazol-5-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-1,3-dihydroisoindole-5-sulfonamide?
N-(1,2,4-thiadiazol-5-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-1,3-dihydroisoindole-5-sulfonamide has a molecular weight of 535.53 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,4-thiadiazol-5-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-1,3-dihydroisoindole-5-sulfonamide is sourced from PubChem (CID 59432905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).