(Z)-7-[(1R,2S,3S,4S)-3-(naphthalen-2-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

C24H29NO4S — CID 10717385

IUPAC(Z)-7-[(1R,2S,3S,4S)-3-(naphthalen-2-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H29NO4S/c26-23(27)10-4-2-1-3-9-22-19-11-12-20(15-19)24(22)25-30(28,29)21-14-13-17-7-5-6-8-18(17)16-21/h1,3,5-8,13-14,16,19-20,22,24-25H,2,4,9-12,15H2,(H,26,27)/b3-1-/t19-,20+,22+,24+/m1/s1
InChIKeyFIPYJDOEJWQULW-VGQIUGRMSA-N
MW427.57 g/mol
LogP4.73
Rot. Bonds9

About (Z)-7-[(1R,2S,3S,4S)-3-(naphthalen-2-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

(Z)-7-[(1R,2S,3S,4S)-3-(naphthalen-2-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 10717385) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3S,4S)-3-(naphthalen-2-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S,3S,4S)-3-(naphthalen-2-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID10717385
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name(Z)-7-[(1R,2S,3S,4S)-3-(naphthalen-2-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H29NO4S/c26-23(27)10-4-2-1-3-9-22-19-11-12-20(15-19)24(22)25-30(28,29)21-14-13-17-7-5-6-8-18(17)16-21/h1,3,5-8,13-14,16,19-20,22,24-25H,2,4,9-12,15H2,(H,26,27)/b3-1-/t19-,20+,22+,24+/m1/s1
InChIKeyFIPYJDOEJWQULW-VGQIUGRMSA-N
XLogP4.73
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.73
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)-7-[(1R,2S,3S,4S)-3-(naphthalen-2-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S,3S,4S)-3-(naphthalen-2-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 10717385) is (Z)-7-[(1R,2S,3S,4S)-3-(naphthalen-2-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S,3S,4S)-3-(naphthalen-2-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S,3S,4S)-3-(naphthalen-2-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (Z)-7-[(1R,2S,3S,4S)-3-(naphthalen-2-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is FIPYJDOEJWQULW-VGQIUGRMSA-N. The full InChI is InChI=1S/C24H29NO4S/c26-23(27)10-4-2-1-3-9-22-19-11-12-20(15-19)24(22)25-30(28,29)21-14-13-17-7-5-6-8-18(17)16-21/h1,3,5-8,13-14,16,19-20,22,24-25H,2,4,9-12,15H2,(H,26,27)/b3-1-/t19-,20+,22+,24+/m1/s1.
What are the key properties of (Z)-7-[(1R,2S,3S,4S)-3-(naphthalen-2-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
(Z)-7-[(1R,2S,3S,4S)-3-(naphthalen-2-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 427.57 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S,3S,4S)-3-(naphthalen-2-ylsulfonylamino)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 10717385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).