4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-1-sulfonic acid

C25H27FN2O5S — CID 87772134

IUPAC4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-1-sulfonic acid
SMILESC[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)O)c3ccccc23)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C25H27FN2O5S/c1-17-14-28(18(2)13-27(17)15-19-7-9-20(26)10-8-19)25(29)16-33-23-11-12-24(34(30,31)32)22-6-4-3-5-21(22)23/h3-12,17-18H,13-16H2,1-2H3,(H,30,31,32)/t17-,18+/m1/s1
InChIKeyMTDJPPXLKHZRJQ-MSOLQXFVSA-N
MW486.57 g/mol
LogP3.73
Rot. Bonds6

About 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-1-sulfonic acid

4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-1-sulfonic acid (PubChem CID 87772134) has the molecular formula C25H27FN2O5S and a molecular weight of 486.57 g/mol. Its IUPAC name is 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-1-sulfonic acid
PubChem CID87772134
Molecular FormulaC25H27FN2O5S
Molecular Weight486.57 g/mol
Exact Mass486.16
IUPAC Name4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-1-sulfonic acid
SMILESC[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)O)c3ccccc23)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C25H27FN2O5S/c1-17-14-28(18(2)13-27(17)15-19-7-9-20(26)10-8-19)25(29)16-33-23-11-12-24(34(30,31)32)22-6-4-3-5-21(22)23/h3-12,17-18H,13-16H2,1-2H3,(H,30,31,32)/t17-,18+/m1/s1
InChIKeyMTDJPPXLKHZRJQ-MSOLQXFVSA-N
XLogP3.73
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-1-sulfonic acid?
The IUPAC name of 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-1-sulfonic acid (CID 87772134) is 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-1-sulfonic acid?
The canonical SMILES for 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-1-sulfonic acid is C[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)O)c3ccccc23)[C@@H](C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-1-sulfonic acid?
The InChIKey is MTDJPPXLKHZRJQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H27FN2O5S/c1-17-14-28(18(2)13-27(17)15-19-7-9-20(26)10-8-19)25(29)16-33-23-11-12-24(34(30,31)32)22-6-4-3-5-21(22)23/h3-12,17-18H,13-16H2,1-2H3,(H,30,31,32)/t17-,18+/m1/s1.
What are the key properties of 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-1-sulfonic acid?
4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-1-sulfonic acid has a molecular weight of 486.57 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-1-sulfonic acid is sourced from PubChem (CID 87772134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).