(Z)-6-[(1R,2R,3S,4S)-3-[[(2,5-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid

C20H25F2NO4S — CID 142042416

IUPAC(Z)-6-[(1R,2R,3S,4S)-3-[[(2,5-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C\[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CNS(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C20H25F2NO4S/c21-15-8-9-18(22)19(11-15)28(26,27)23-12-17-14-7-6-13(10-14)16(17)4-2-1-3-5-20(24)25/h2,4,8-9,11,13-14,16-17,23H,1,3,5-7,10,12H2,(H,24,25)/b4-2-/t13-,14+,16+,17+/m1/s1
InChIKeyOVBBROFWIPJBQA-ALFBVNKKSA-N
MW413.49 g/mol
LogP3.72
Rot. Bonds9

About (Z)-6-[(1R,2R,3S,4S)-3-[[(2,5-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid

(Z)-6-[(1R,2R,3S,4S)-3-[[(2,5-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid (PubChem CID 142042416) has the molecular formula C20H25F2NO4S and a molecular weight of 413.49 g/mol. Its IUPAC name is (Z)-6-[(1R,2R,3S,4S)-3-[[(2,5-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(1R,2R,3S,4S)-3-[[(2,5-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
PubChem CID142042416
Molecular FormulaC20H25F2NO4S
Molecular Weight413.49 g/mol
Exact Mass413.15
IUPAC Name(Z)-6-[(1R,2R,3S,4S)-3-[[(2,5-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
SMILESO=C(O)CCC/C=C\[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CNS(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C20H25F2NO4S/c21-15-8-9-18(22)19(11-15)28(26,27)23-12-17-14-7-6-13(10-14)16(17)4-2-1-3-5-20(24)25/h2,4,8-9,11,13-14,16-17,23H,1,3,5-7,10,12H2,(H,24,25)/b4-2-/t13-,14+,16+,17+/m1/s1
InChIKeyOVBBROFWIPJBQA-ALFBVNKKSA-N
XLogP3.72
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(1R,2R,3S,4S)-3-[[(2,5-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
The IUPAC name of (Z)-6-[(1R,2R,3S,4S)-3-[[(2,5-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid (CID 142042416) is (Z)-6-[(1R,2R,3S,4S)-3-[[(2,5-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid.
What is the SMILES notation for (Z)-6-[(1R,2R,3S,4S)-3-[[(2,5-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
The canonical SMILES for (Z)-6-[(1R,2R,3S,4S)-3-[[(2,5-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid is O=C(O)CCC/C=C\[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1CNS(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of (Z)-6-[(1R,2R,3S,4S)-3-[[(2,5-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
The InChIKey is OVBBROFWIPJBQA-ALFBVNKKSA-N. The full InChI is InChI=1S/C20H25F2NO4S/c21-15-8-9-18(22)19(11-15)28(26,27)23-12-17-14-7-6-13(10-14)16(17)4-2-1-3-5-20(24)25/h2,4,8-9,11,13-14,16-17,23H,1,3,5-7,10,12H2,(H,24,25)/b4-2-/t13-,14+,16+,17+/m1/s1.
What are the key properties of (Z)-6-[(1R,2R,3S,4S)-3-[[(2,5-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid?
(Z)-6-[(1R,2R,3S,4S)-3-[[(2,5-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid has a molecular weight of 413.49 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(1R,2R,3S,4S)-3-[[(2,5-difluorophenyl)sulfonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid is sourced from PubChem (CID 142042416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).