(E)-2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide

C25H28FN3O2S — CID 25070947

IUPAC(E)-2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide
SMILESC[C@H](NS(=O)(=O)/C=C/c1n[nH]c2c1CCCC[C@@H]2Cc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C25H28FN3O2S/c1-18(20-9-3-2-4-10-20)29-32(30,31)15-14-24-23-13-6-5-11-21(25(23)28-27-24)16-19-8-7-12-22(26)17-19/h2-4,7-10,12,14-15,17-18,21,29H,5-6,11,13,16H2,1H3,(H,27,28)/b15-14+/t18-,21+/m0/s1
InChIKeyZJNQGLZHOIOWFU-SGERCBKXSA-N
MW453.58 g/mol
LogP5.25
Rot. Bonds7

About (E)-2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide

(E)-2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide (PubChem CID 25070947) has the molecular formula C25H28FN3O2S and a molecular weight of 453.58 g/mol. Its IUPAC name is (E)-2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide
PubChem CID25070947
Molecular FormulaC25H28FN3O2S
Molecular Weight453.58 g/mol
Exact Mass453.19
IUPAC Name(E)-2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide
SMILESC[C@H](NS(=O)(=O)/C=C/c1n[nH]c2c1CCCC[C@@H]2Cc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C25H28FN3O2S/c1-18(20-9-3-2-4-10-20)29-32(30,31)15-14-24-23-13-6-5-11-21(25(23)28-27-24)16-19-8-7-12-22(26)17-19/h2-4,7-10,12,14-15,17-18,21,29H,5-6,11,13,16H2,1H3,(H,27,28)/b15-14+/t18-,21+/m0/s1
InChIKeyZJNQGLZHOIOWFU-SGERCBKXSA-N
XLogP5.25
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (E)-2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[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-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide?
The IUPAC name of (E)-2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide (CID 25070947) is (E)-2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide.
What is the SMILES notation for (E)-2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide?
The canonical SMILES for (E)-2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide is C[C@H](NS(=O)(=O)/C=C/c1n[nH]c2c1CCCC[C@@H]2Cc1cccc(F)c1)c1ccccc1.
What is the InChIKey of (E)-2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide?
The InChIKey is ZJNQGLZHOIOWFU-SGERCBKXSA-N. The full InChI is InChI=1S/C25H28FN3O2S/c1-18(20-9-3-2-4-10-20)29-32(30,31)15-14-24-23-13-6-5-11-21(25(23)28-27-24)16-19-8-7-12-22(26)17-19/h2-4,7-10,12,14-15,17-18,21,29H,5-6,11,13,16H2,1H3,(H,27,28)/b15-14+/t18-,21+/m0/s1.
What are the key properties of (E)-2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide?
(E)-2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide has a molecular weight of 453.58 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(8R)-8-[(3-fluorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-yl]-N-[(1S)-1-phenylethyl]ethenesulfonamide is sourced from PubChem (CID 25070947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).