sodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate

C22H25ClFN2NaO5S — CID 87996843

IUPACsodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H26ClFN2O5S.Na/c1-15-11-26(16(2)10-25(15)12-17-3-6-20(24)7-4-17)22(27)13-31-21-8-5-19(23)9-18(21)14-32(28,29)30;/h3-9,15-16H,10-14H2,1-2H3,(H,28,29,30);/q;+1/p-1/t15-,16+;/m0./s1
InChIKeyNQQOVGRZRDOXBY-IDVLALEDSA-M
MW506.96 g/mol
LogP0.03
Rot. Bonds7

About sodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate

sodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate (PubChem CID 87996843) has the molecular formula C22H25ClFN2NaO5S and a molecular weight of 506.96 g/mol. Its IUPAC name is sodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate.

Molecular Properties

Compound Namesodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate
PubChem CID87996843
Molecular FormulaC22H25ClFN2NaO5S
Molecular Weight506.96 g/mol
Exact Mass506.11
IUPAC Namesodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H26ClFN2O5S.Na/c1-15-11-26(16(2)10-25(15)12-17-3-6-20(24)7-4-17)22(27)13-31-21-8-5-19(23)9-18(21)14-32(28,29)30;/h3-9,15-16H,10-14H2,1-2H3,(H,28,29,30);/q;+1/p-1/t15-,16+;/m0./s1
InChIKeyNQQOVGRZRDOXBY-IDVLALEDSA-M
XLogP0.03
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.96
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate?
The IUPAC name of sodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate (CID 87996843) is sodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate.
What is the SMILES notation for sodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate?
The canonical SMILES for sodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate?
The InChIKey is NQQOVGRZRDOXBY-IDVLALEDSA-M. The full InChI is InChI=1S/C22H26ClFN2O5S.Na/c1-15-11-26(16(2)10-25(15)12-17-3-6-20(24)7-4-17)22(27)13-31-21-8-5-19(23)9-18(21)14-32(28,29)30;/h3-9,15-16H,10-14H2,1-2H3,(H,28,29,30);/q;+1/p-1/t15-,16+;/m0./s1.
What are the key properties of sodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate?
sodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate has a molecular weight of 506.96 g/mol, XLogP of 0.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate is sourced from PubChem (CID 87996843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).