[3,5-dihydroxy-2-[(2-phenylethylsulfonylamino)methyl]cyclopentyl] hept-2-enoate

C21H31NO6S — CID 54330486

IUPAC[3,5-dihydroxy-2-[(2-phenylethylsulfonylamino)methyl]cyclopentyl] hept-2-enoate
SMILESCCCCC=CC(=O)OC1C(O)CC(O)C1CNS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C21H31NO6S/c1-2-3-4-8-11-20(25)28-21-17(18(23)14-19(21)24)15-22-29(26,27)13-12-16-9-6-5-7-10-16/h5-11,17-19,21-24H,2-4,12-15H2,1H3
InChIKeySXZOLPGOSWQPBP-UHFFFAOYSA-N
MW425.55 g/mol
LogP1.55
Rot. Bonds11

About [3,5-dihydroxy-2-[(2-phenylethylsulfonylamino)methyl]cyclopentyl] hept-2-enoate

[3,5-dihydroxy-2-[(2-phenylethylsulfonylamino)methyl]cyclopentyl] hept-2-enoate (PubChem CID 54330486) has the molecular formula C21H31NO6S and a molecular weight of 425.55 g/mol. Its IUPAC name is [3,5-dihydroxy-2-[(2-phenylethylsulfonylamino)methyl]cyclopentyl] hept-2-enoate.

Molecular Properties

Compound Name[3,5-dihydroxy-2-[(2-phenylethylsulfonylamino)methyl]cyclopentyl] hept-2-enoate
PubChem CID54330486
Molecular FormulaC21H31NO6S
Molecular Weight425.55 g/mol
Exact Mass425.19
IUPAC Name[3,5-dihydroxy-2-[(2-phenylethylsulfonylamino)methyl]cyclopentyl] hept-2-enoate
SMILESCCCCC=CC(=O)OC1C(O)CC(O)C1CNS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C21H31NO6S/c1-2-3-4-8-11-20(25)28-21-17(18(23)14-19(21)24)15-22-29(26,27)13-12-16-9-6-5-7-10-16/h5-11,17-19,21-24H,2-4,12-15H2,1H3
InChIKeySXZOLPGOSWQPBP-UHFFFAOYSA-N
XLogP1.55
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-hydroxy-N-methyl-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
CID 88655468
N-[(4-chlorocyclohexyl)methyl]-2-phenylethanesulfonamide
CID 106136203
ethyl (E)-9-phenylnon-2-enoate
CID 10753852
N-[(2,4-dihydroxycyclopentyl)methyl]-3-phenylpropane-1-sulfonamide
CID 173341187
methyl (E)-hept-2-enoate
CID 5368087
N-[(3-aminocyclopentyl)methyl]-2-phenylethanesulfonamide
CID 106125625
7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]heptanoic acid
CID 57258347
4-[(Z)-hept-2-enyl]-5-(3-hydroxy-5-phenylpentyl)cyclopentane-1,3-diol
CID 91525648
N-[(1-acetylpiperidin-4-yl)methyl]-3-phenylpropane-1-sulfonamide
CID 110736247
dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate
CID 11211860
dimethyl 2-benzyl-2-[(3E)-octa-1,3-dien-2-yl]cyclopropane-1,1-dicarboxylate
CID 11760076
benzenesulfonyl icos-2-enoate
CID 142647317

Frequently Asked Questions

What is the IUPAC name of [3,5-dihydroxy-2-[(2-phenylethylsulfonylamino)methyl]cyclopentyl] hept-2-enoate?
The IUPAC name of [3,5-dihydroxy-2-[(2-phenylethylsulfonylamino)methyl]cyclopentyl] hept-2-enoate (CID 54330486) is [3,5-dihydroxy-2-[(2-phenylethylsulfonylamino)methyl]cyclopentyl] hept-2-enoate.
What is the SMILES notation for [3,5-dihydroxy-2-[(2-phenylethylsulfonylamino)methyl]cyclopentyl] hept-2-enoate?
The canonical SMILES for [3,5-dihydroxy-2-[(2-phenylethylsulfonylamino)methyl]cyclopentyl] hept-2-enoate is CCCCC=CC(=O)OC1C(O)CC(O)C1CNS(=O)(=O)CCc1ccccc1.
What is the InChIKey of [3,5-dihydroxy-2-[(2-phenylethylsulfonylamino)methyl]cyclopentyl] hept-2-enoate?
The InChIKey is SXZOLPGOSWQPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6S/c1-2-3-4-8-11-20(25)28-21-17(18(23)14-19(21)24)15-22-29(26,27)13-12-16-9-6-5-7-10-16/h5-11,17-19,21-24H,2-4,12-15H2,1H3.
What are the key properties of [3,5-dihydroxy-2-[(2-phenylethylsulfonylamino)methyl]cyclopentyl] hept-2-enoate?
[3,5-dihydroxy-2-[(2-phenylethylsulfonylamino)methyl]cyclopentyl] hept-2-enoate has a molecular weight of 425.55 g/mol, XLogP of 1.55, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dihydroxy-2-[(2-phenylethylsulfonylamino)methyl]cyclopentyl] hept-2-enoate is sourced from PubChem (CID 54330486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).