4-[2-[(6S)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]benzenesulfonamide

C23H20F3N3O4S — CID 153325669

IUPAC4-[2-[(6S)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]benzenesulfonamide
SMILESCOc1cc(-n2nc(C#Cc3ccc(S(N)(=O)=O)cc3)c3c2C[C@H](C)OC3)ccc1C(F)(F)F
InChIInChI=1S/C23H20F3N3O4S/c1-14-11-21-18(13-33-14)20(10-5-15-3-7-17(8-4-15)34(27,30)31)28-29(21)16-6-9-19(23(24,25)26)22(12-16)32-2/h3-4,6-9,12,14H,11,13H2,1-2H3,(H2,27,30,31)/t14-/m0/s1
InChIKeyGRLMYFIBTPLHSP-AWEZNQCLSA-N
MW491.49 g/mol
LogP3.41
Rot. Bonds3

About 4-[2-[(6S)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]benzenesulfonamide

4-[2-[(6S)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]benzenesulfonamide (PubChem CID 153325669) has the molecular formula C23H20F3N3O4S and a molecular weight of 491.49 g/mol. Its IUPAC name is 4-[2-[(6S)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(6S)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]benzenesulfonamide
PubChem CID153325669
Molecular FormulaC23H20F3N3O4S
Molecular Weight491.49 g/mol
Exact Mass491.11
IUPAC Name4-[2-[(6S)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]benzenesulfonamide
SMILESCOc1cc(-n2nc(C#Cc3ccc(S(N)(=O)=O)cc3)c3c2C[C@H](C)OC3)ccc1C(F)(F)F
InChIInChI=1S/C23H20F3N3O4S/c1-14-11-21-18(13-33-14)20(10-5-15-3-7-17(8-4-15)34(27,30)31)28-29(21)16-6-9-19(23(24,25)26)22(12-16)32-2/h3-4,6-9,12,14H,11,13H2,1-2H3,(H2,27,30,31)/t14-/m0/s1
InChIKeyGRLMYFIBTPLHSP-AWEZNQCLSA-N
XLogP3.41
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6S)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(6S)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]benzenesulfonamide (CID 153325669) is 4-[2-[(6S)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(6S)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(6S)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]benzenesulfonamide is COc1cc(-n2nc(C#Cc3ccc(S(N)(=O)=O)cc3)c3c2C[C@H](C)OC3)ccc1C(F)(F)F.
What is the InChIKey of 4-[2-[(6S)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]benzenesulfonamide?
The InChIKey is GRLMYFIBTPLHSP-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20F3N3O4S/c1-14-11-21-18(13-33-14)20(10-5-15-3-7-17(8-4-15)34(27,30)31)28-29(21)16-6-9-19(23(24,25)26)22(12-16)32-2/h3-4,6-9,12,14H,11,13H2,1-2H3,(H2,27,30,31)/t14-/m0/s1.
What are the key properties of 4-[2-[(6S)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]benzenesulfonamide?
4-[2-[(6S)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]benzenesulfonamide has a molecular weight of 491.49 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6S)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]benzenesulfonamide is sourced from PubChem (CID 153325669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).