(2-butan-2-ylphenyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

C23H29NO4S — CID 55340608

IUPAC(2-butan-2-ylphenyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCC(C)c1ccccc1OC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H29NO4S/c1-4-18(3)21-7-5-6-8-22(21)28-23(25)19-13-15-24(16-14-19)29(26,27)20-11-9-17(2)10-12-20/h5-12,18-19H,4,13-16H2,1-3H3
InChIKeySCMJYCXDDRWSGC-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.51
Rot. Bonds6

About (2-butan-2-ylphenyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

(2-butan-2-ylphenyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 55340608) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is (2-butan-2-ylphenyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-butan-2-ylphenyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID55340608
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name(2-butan-2-ylphenyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCC(C)c1ccccc1OC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H29NO4S/c1-4-18(3)21-7-5-6-8-22(21)28-23(25)19-13-15-24(16-14-19)29(26,27)20-11-9-17(2)10-12-20/h5-12,18-19H,4,13-16H2,1-3H3
InChIKeySCMJYCXDDRWSGC-UHFFFAOYSA-N
XLogP4.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.51
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

N-(2-ethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1077678
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
(2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 78777102
2-[2-[(2R)-butan-2-yl]phenoxy]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1015338
(2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739799
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 46811219
(2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 26187564
[2-(4-ethylphenyl)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150938
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 46624519
2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 24557075
(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 92672374

Frequently Asked Questions

What is the IUPAC name of (2-butan-2-ylphenyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2-butan-2-ylphenyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (CID 55340608) is (2-butan-2-ylphenyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2-butan-2-ylphenyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2-butan-2-ylphenyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is CCC(C)c1ccccc1OC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of (2-butan-2-ylphenyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is SCMJYCXDDRWSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-4-18(3)21-7-5-6-8-22(21)28-23(25)19-13-15-24(16-14-19)29(26,27)20-11-9-17(2)10-12-20/h5-12,18-19H,4,13-16H2,1-3H3.
What are the key properties of (2-butan-2-ylphenyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
(2-butan-2-ylphenyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-ylphenyl) 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55340608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).