sodium;(Z)-6-[(2S,3R)-1-(4-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]hex-4-enoic acid;hydride

C23H27FNNaO5S — CID 173352485

IUPACsodium;(Z)-6-[(2S,3R)-1-(4-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]hex-4-enoic acid;hydride
SMILESCOc1cccc([C@@H]2[C@H](C/C=C\CCC(=O)O)CCN2S(=O)(=O)c2ccc(F)cc2)c1.[H-].[Na+]
InChIInChI=1S/C23H26FNO5S.Na.H/c1-30-20-8-5-7-18(16-20)23-17(6-3-2-4-9-22(26)27)14-15-25(23)31(28,29)21-12-10-19(24)11-13-21;;/h2-3,5,7-8,10-13,16-17,23H,4,6,9,14-15H2,1H3,(H,26,27);;/q;+1;-1/b3-2-;;/t17-,23+;;/m1../s1
InChIKeyNBYWYFNKSOMYBW-BLMNYMKCSA-N
MW471.53 g/mol
LogP1.51
Rot. Bonds9

About sodium;(Z)-6-[(2S,3R)-1-(4-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]hex-4-enoic acid;hydride

sodium;(Z)-6-[(2S,3R)-1-(4-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]hex-4-enoic acid;hydride (PubChem CID 173352485) has the molecular formula C23H27FNNaO5S and a molecular weight of 471.53 g/mol. Its IUPAC name is sodium;(Z)-6-[(2S,3R)-1-(4-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]hex-4-enoic acid;hydride.

Molecular Properties

Compound Namesodium;(Z)-6-[(2S,3R)-1-(4-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]hex-4-enoic acid;hydride
PubChem CID173352485
Molecular FormulaC23H27FNNaO5S
Molecular Weight471.53 g/mol
Exact Mass471.15
IUPAC Namesodium;(Z)-6-[(2S,3R)-1-(4-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]hex-4-enoic acid;hydride
SMILESCOc1cccc([C@@H]2[C@H](C/C=C\CCC(=O)O)CCN2S(=O)(=O)c2ccc(F)cc2)c1.[H-].[Na+]
InChIInChI=1S/C23H26FNO5S.Na.H/c1-30-20-8-5-7-18(16-20)23-17(6-3-2-4-9-22(26)27)14-15-25(23)31(28,29)21-12-10-19(24)11-13-21;;/h2-3,5,7-8,10-13,16-17,23H,4,6,9,14-15H2,1H3,(H,26,27);;/q;+1;-1/b3-2-;;/t17-,23+;;/m1../s1
InChIKeyNBYWYFNKSOMYBW-BLMNYMKCSA-N
XLogP1.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;(Z)-6-[(2S,3R)-1-(4-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]hex-4-enoic acid;hydride?
The IUPAC name of sodium;(Z)-6-[(2S,3R)-1-(4-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]hex-4-enoic acid;hydride (CID 173352485) is sodium;(Z)-6-[(2S,3R)-1-(4-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]hex-4-enoic acid;hydride.
What is the SMILES notation for sodium;(Z)-6-[(2S,3R)-1-(4-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]hex-4-enoic acid;hydride?
The canonical SMILES for sodium;(Z)-6-[(2S,3R)-1-(4-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]hex-4-enoic acid;hydride is COc1cccc([C@@H]2[C@H](C/C=C\CCC(=O)O)CCN2S(=O)(=O)c2ccc(F)cc2)c1.[H-].[Na+].
What is the InChIKey of sodium;(Z)-6-[(2S,3R)-1-(4-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]hex-4-enoic acid;hydride?
The InChIKey is NBYWYFNKSOMYBW-BLMNYMKCSA-N. The full InChI is InChI=1S/C23H26FNO5S.Na.H/c1-30-20-8-5-7-18(16-20)23-17(6-3-2-4-9-22(26)27)14-15-25(23)31(28,29)21-12-10-19(24)11-13-21;;/h2-3,5,7-8,10-13,16-17,23H,4,6,9,14-15H2,1H3,(H,26,27);;/q;+1;-1/b3-2-;;/t17-,23+;;/m1../s1.
What are the key properties of sodium;(Z)-6-[(2S,3R)-1-(4-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]hex-4-enoic acid;hydride?
sodium;(Z)-6-[(2S,3R)-1-(4-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]hex-4-enoic acid;hydride has a molecular weight of 471.53 g/mol, XLogP of 1.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(Z)-6-[(2S,3R)-1-(4-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]hex-4-enoic acid;hydride is sourced from PubChem (CID 173352485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).