N-(1,3-thiazol-2-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C24H19F3N4O4S2 — CID 15951113

IUPACN-(1,3-thiazol-2-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESO=C(COc1ccnc2c(C(F)(F)F)cccc12)N1CCc2ccc(S(=O)(=O)Nc3nccs3)cc2C1
InChIInChI=1S/C24H19F3N4O4S2/c25-24(26,27)19-3-1-2-18-20(6-8-28-22(18)19)35-14-21(32)31-10-7-15-4-5-17(12-16(15)13-31)37(33,34)30-23-29-9-11-36-23/h1-6,8-9,11-12H,7,10,13-14H2,(H,29,30)
InChIKeyVKQAJUDWTCBOIX-UHFFFAOYSA-N
MW548.57 g/mol
LogP4.47
Rot. Bonds6

About N-(1,3-thiazol-2-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-(1,3-thiazol-2-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 15951113) has the molecular formula C24H19F3N4O4S2 and a molecular weight of 548.57 g/mol. Its IUPAC name is N-(1,3-thiazol-2-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-(1,3-thiazol-2-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID15951113
Molecular FormulaC24H19F3N4O4S2
Molecular Weight548.57 g/mol
Exact Mass548.08
IUPAC NameN-(1,3-thiazol-2-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESO=C(COc1ccnc2c(C(F)(F)F)cccc12)N1CCc2ccc(S(=O)(=O)Nc3nccs3)cc2C1
InChIInChI=1S/C24H19F3N4O4S2/c25-24(26,27)19-3-1-2-18-20(6-8-28-22(18)19)35-14-21(32)31-10-7-15-4-5-17(12-16(15)13-31)37(33,34)30-23-29-9-11-36-23/h1-6,8-9,11-12H,7,10,13-14H2,(H,29,30)
InChIKeyVKQAJUDWTCBOIX-UHFFFAOYSA-N
XLogP4.47
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-2-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-(1,3-thiazol-2-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 15951113) is N-(1,3-thiazol-2-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-(1,3-thiazol-2-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-(1,3-thiazol-2-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is O=C(COc1ccnc2c(C(F)(F)F)cccc12)N1CCc2ccc(S(=O)(=O)Nc3nccs3)cc2C1.
What is the InChIKey of N-(1,3-thiazol-2-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is VKQAJUDWTCBOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O4S2/c25-24(26,27)19-3-1-2-18-20(6-8-28-22(18)19)35-14-21(32)31-10-7-15-4-5-17(12-16(15)13-31)37(33,34)30-23-29-9-11-36-23/h1-6,8-9,11-12H,7,10,13-14H2,(H,29,30).
What are the key properties of N-(1,3-thiazol-2-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-(1,3-thiazol-2-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 548.57 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-2-yl)-2-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 15951113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).