sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

C14H18NNaO4S — CID 23692705

IUPACsodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESO=C([O-])CCc1ccc(S(=O)(=O)N2CCCCC2)cc1.[Na+]
InChIInChI=1S/C14H19NO4S.Na/c16-14(17)9-6-12-4-7-13(8-5-12)20(18,19)15-10-2-1-3-11-15;/h4-5,7-8H,1-3,6,9-11H2,(H,16,17);/q;+1/p-1
InChIKeyPFJGIKUVFVVPKD-UHFFFAOYSA-M
MW319.36 g/mol
LogP-2.45
Rot. Bonds5

About sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (PubChem CID 23692705) has the molecular formula C14H18NNaO4S and a molecular weight of 319.36 g/mol. Its IUPAC name is sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Namesodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
PubChem CID23692705
Molecular FormulaC14H18NNaO4S
Molecular Weight319.36 g/mol
Exact Mass319.09
IUPAC Namesodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESO=C([O-])CCc1ccc(S(=O)(=O)N2CCCCC2)cc1.[Na+]
InChIInChI=1S/C14H19NO4S.Na/c16-14(17)9-6-12-4-7-13(8-5-12)20(18,19)15-10-2-1-3-11-15;/h4-5,7-8H,1-3,6,9-11H2,(H,16,17);/q;+1/p-1
InChIKeyPFJGIKUVFVVPKD-UHFFFAOYSA-M
XLogP-2.45
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 5-2.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
1-[4-[3-(4-piperidin-1-ylsulfonylphenyl)propyl]phenyl]sulfonylpiperidine
CID 124779418
3-[4-(4-ethylpiperazin-4-ium-1-yl)sulfonylphenyl]propanoate
CID 7516365
N-(cyclohexylmethyl)-N-cyclopropyl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 60535288
N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 9204753
1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119373424
4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 6968365
1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55987188
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 29369533
3-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 18116547
1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355369
[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55475357

Frequently Asked Questions

What is the IUPAC name of sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The IUPAC name of sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (CID 23692705) is sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.
What is the SMILES notation for sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The canonical SMILES for sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is O=C([O-])CCc1ccc(S(=O)(=O)N2CCCCC2)cc1.[Na+].
What is the InChIKey of sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The InChIKey is PFJGIKUVFVVPKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19NO4S.Na/c16-14(17)9-6-12-4-7-13(8-5-12)20(18,19)15-10-2-1-3-11-15;/h4-5,7-8H,1-3,6,9-11H2,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate has a molecular weight of 319.36 g/mol, XLogP of -2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 23692705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).