(E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide

C23H24FN3O2S2 — CID 11852034

IUPAC(E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide
SMILESC[C@H](NS(=O)(=O)/C=C/c1n[nH]c2c1CSCC2Cc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C23H24FN3O2S2/c1-16(18-7-3-2-4-8-18)27-31(28,29)11-10-22-21-15-30-14-19(23(21)26-25-22)12-17-6-5-9-20(24)13-17/h2-11,13,16,19,27H,12,14-15H2,1H3,(H,25,26)/b11-10+/t16-,19?/m0/s1
InChIKeyUDLKKASHOJQHCO-UGTKHQBJSA-N
MW457.60 g/mol
LogP4.77
Rot. Bonds7

About (E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide

(E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide (PubChem CID 11852034) has the molecular formula C23H24FN3O2S2 and a molecular weight of 457.60 g/mol. Its IUPAC name is (E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide
PubChem CID11852034
Molecular FormulaC23H24FN3O2S2
Molecular Weight457.60 g/mol
Exact Mass457.13
IUPAC Name(E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide
SMILESC[C@H](NS(=O)(=O)/C=C/c1n[nH]c2c1CSCC2Cc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C23H24FN3O2S2/c1-16(18-7-3-2-4-8-18)27-31(28,29)11-10-22-21-15-30-14-19(23(21)26-25-22)12-17-6-5-9-20(24)13-17/h2-11,13,16,19,27H,12,14-15H2,1H3,(H,25,26)/b11-10+/t16-,19?/m0/s1
InChIKeyUDLKKASHOJQHCO-UGTKHQBJSA-N
XLogP4.77
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide?
The IUPAC name of (E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide (CID 11852034) is (E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide.
What is the SMILES notation for (E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide?
The canonical SMILES for (E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide is C[C@H](NS(=O)(=O)/C=C/c1n[nH]c2c1CSCC2Cc1cccc(F)c1)c1ccccc1.
What is the InChIKey of (E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide?
The InChIKey is UDLKKASHOJQHCO-UGTKHQBJSA-N. The full InChI is InChI=1S/C23H24FN3O2S2/c1-16(18-7-3-2-4-8-18)27-31(28,29)11-10-22-21-15-30-14-19(23(21)26-25-22)12-17-6-5-9-20(24)13-17/h2-11,13,16,19,27H,12,14-15H2,1H3,(H,25,26)/b11-10+/t16-,19?/m0/s1.
What are the key properties of (E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide?
(E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide has a molecular weight of 457.60 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[7-[(3-fluorophenyl)methyl]-1,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide is sourced from PubChem (CID 11852034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).