(4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

C23H29NO4S — CID 18283365

IUPAC(4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESCC(C)c1ccc(OC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C23H29NO4S/c1-18(2)20-9-11-21(12-10-20)28-23(25)15-8-19-6-13-22(14-7-19)29(26,27)24-16-4-3-5-17-24/h6-7,9-14,18H,3-5,8,15-17H2,1-2H3
InChIKeyNHTVGNFXXZBWAY-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.52
Rot. Bonds7

About (4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

(4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (PubChem CID 18283365) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
PubChem CID18283365
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name(4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESCC(C)c1ccc(OC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C23H29NO4S/c1-18(2)20-9-11-21(12-10-20)28-23(25)15-8-19-6-13-22(14-7-19)29(26,27)24-16-4-3-5-17-24/h6-7,9-14,18H,3-5,8,15-17H2,1-2H3
InChIKeyNHTVGNFXXZBWAY-UHFFFAOYSA-N
XLogP4.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-propan-2-ylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55771343
(2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 24505765
(4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55340942
(4-chlorophenyl) 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 7900849
2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130843
[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55475357
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 7833231
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 7833234
[2-(1-cyclopropylethylamino)-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55398761
sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 23692705
methyl 3-[4-(4-oxopiperidin-1-yl)sulfonylphenyl]propanoate
CID 24827910
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 40938284

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The IUPAC name of (4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (CID 18283365) is (4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.
What is the SMILES notation for (4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The canonical SMILES for (4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is CC(C)c1ccc(OC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The InChIKey is NHTVGNFXXZBWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-18(2)20-9-11-21(12-10-20)28-23(25)15-8-19-6-13-22(14-7-19)29(26,27)24-16-4-3-5-17-24/h6-7,9-14,18H,3-5,8,15-17H2,1-2H3.
What are the key properties of (4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
(4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate has a molecular weight of 415.56 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 18283365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).