[(1S,2R,3S)-3-(benzenesulfonamido)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] benzoate

C26H31NO6S — CID 15018451

IUPAC[(1S,2R,3S)-3-(benzenesulfonamido)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] benzoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H](NS(=O)(=O)c2ccccc2)CC[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H31NO6S/c1-32-25(28)17-11-3-2-10-16-22-23(27-34(30,31)21-14-8-5-9-15-21)18-19-24(22)33-26(29)20-12-6-4-7-13-20/h2,4-10,12-15,22-24,27H,3,11,16-19H2,1H3/b10-2-/t22-,23+,24+/m1/s1
InChIKeyQJUSIIDGRYCOEU-HVEQHSJMSA-N
MW485.60 g/mol
LogP4.26
Rot. Bonds11

About [(1S,2R,3S)-3-(benzenesulfonamido)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] benzoate

[(1S,2R,3S)-3-(benzenesulfonamido)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] benzoate (PubChem CID 15018451) has the molecular formula C26H31NO6S and a molecular weight of 485.60 g/mol. Its IUPAC name is [(1S,2R,3S)-3-(benzenesulfonamido)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3S)-3-(benzenesulfonamido)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] benzoate
PubChem CID15018451
Molecular FormulaC26H31NO6S
Molecular Weight485.60 g/mol
Exact Mass485.19
IUPAC Name[(1S,2R,3S)-3-(benzenesulfonamido)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] benzoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H](NS(=O)(=O)c2ccccc2)CC[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H31NO6S/c1-32-25(28)17-11-3-2-10-16-22-23(27-34(30,31)21-14-8-5-9-15-21)18-19-24(22)33-26(29)20-12-6-4-7-13-20/h2,4-10,12-15,22-24,27H,3,11,16-19H2,1H3/b10-2-/t22-,23+,24+/m1/s1
InChIKeyQJUSIIDGRYCOEU-HVEQHSJMSA-N
XLogP4.26
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(1S,2R,3S)-3-(benzenesulfonamido)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] benzoate?
The IUPAC name of [(1S,2R,3S)-3-(benzenesulfonamido)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] benzoate (CID 15018451) is [(1S,2R,3S)-3-(benzenesulfonamido)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] benzoate.
What is the SMILES notation for [(1S,2R,3S)-3-(benzenesulfonamido)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] benzoate?
The canonical SMILES for [(1S,2R,3S)-3-(benzenesulfonamido)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] benzoate is COC(=O)CCC/C=C\C[C@@H]1[C@@H](NS(=O)(=O)c2ccccc2)CC[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,3S)-3-(benzenesulfonamido)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] benzoate?
The InChIKey is QJUSIIDGRYCOEU-HVEQHSJMSA-N. The full InChI is InChI=1S/C26H31NO6S/c1-32-25(28)17-11-3-2-10-16-22-23(27-34(30,31)21-14-8-5-9-15-21)18-19-24(22)33-26(29)20-12-6-4-7-13-20/h2,4-10,12-15,22-24,27H,3,11,16-19H2,1H3/b10-2-/t22-,23+,24+/m1/s1.
What are the key properties of [(1S,2R,3S)-3-(benzenesulfonamido)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] benzoate?
[(1S,2R,3S)-3-(benzenesulfonamido)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] benzoate has a molecular weight of 485.60 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-3-(benzenesulfonamido)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]cyclopentyl] benzoate is sourced from PubChem (CID 15018451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).