2-(4-but-2-ynoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]butanoic acid

C27H33NO6S — CID 22634083

IUPAC2-(4-but-2-ynoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]butanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)C(CCc2ccc(OCCN3CCCCC3)cc2)C(=O)O)cc1
InChIInChI=1S/C27H33NO6S/c1-2-3-20-33-24-12-14-25(15-13-24)35(31,32)26(27(29)30)16-9-22-7-10-23(11-8-22)34-21-19-28-17-5-4-6-18-28/h7-8,10-15,26H,4-6,9,16-21H2,1H3,(H,29,30)
InChIKeyVSBZLJNKZZTWHM-UHFFFAOYSA-N
MW499.63 g/mol
LogP3.81
Rot. Bonds12

About 2-(4-but-2-ynoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]butanoic acid

2-(4-but-2-ynoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]butanoic acid (PubChem CID 22634083) has the molecular formula C27H33NO6S and a molecular weight of 499.63 g/mol. Its IUPAC name is 2-(4-but-2-ynoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name2-(4-but-2-ynoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]butanoic acid
PubChem CID22634083
Molecular FormulaC27H33NO6S
Molecular Weight499.63 g/mol
Exact Mass499.20
IUPAC Name2-(4-but-2-ynoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]butanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)C(CCc2ccc(OCCN3CCCCC3)cc2)C(=O)O)cc1
InChIInChI=1S/C27H33NO6S/c1-2-3-20-33-24-12-14-25(15-13-24)35(31,32)26(27(29)30)16-9-22-7-10-23(11-8-22)34-21-19-28-17-5-4-6-18-28/h7-8,10-15,26H,4-6,9,16-21H2,1H3,(H,29,30)
InChIKeyVSBZLJNKZZTWHM-UHFFFAOYSA-N
XLogP3.81
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
CID 57449387
(2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid
CID 129382603
2-(4-bromophenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid
CID 18416813
1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
CID 70526687
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
1-[2-(4-propylphenoxy)ethyl]pyrrolidine
CID 54244276
1-[1-(4-but-2-ynoxyphenyl)sulfonylbutyl]-4-methylpiperazine
CID 173252745
2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-2-[4-(2-morpholin-4-ylethoxy)phenyl]propanoic acid
CID 70037898
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
5-oxo-1-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 22686439
4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butan-2-amine
CID 61493668
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-2-ynoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]butanoic acid?
The IUPAC name of 2-(4-but-2-ynoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]butanoic acid (CID 22634083) is 2-(4-but-2-ynoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]butanoic acid.
What is the SMILES notation for 2-(4-but-2-ynoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]butanoic acid?
The canonical SMILES for 2-(4-but-2-ynoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]butanoic acid is CC#CCOc1ccc(S(=O)(=O)C(CCc2ccc(OCCN3CCCCC3)cc2)C(=O)O)cc1.
What is the InChIKey of 2-(4-but-2-ynoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]butanoic acid?
The InChIKey is VSBZLJNKZZTWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO6S/c1-2-3-20-33-24-12-14-25(15-13-24)35(31,32)26(27(29)30)16-9-22-7-10-23(11-8-22)34-21-19-28-17-5-4-6-18-28/h7-8,10-15,26H,4-6,9,16-21H2,1H3,(H,29,30).
What are the key properties of 2-(4-but-2-ynoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]butanoic acid?
2-(4-but-2-ynoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]butanoic acid has a molecular weight of 499.63 g/mol, XLogP of 3.81, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-2-ynoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]butanoic acid is sourced from PubChem (CID 22634083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).