N-[3-(4-hydroxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C22H28N2O4S — CID 86973039

IUPACN-[3-(4-hydroxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCCc3ccc(O)cc3)C2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-6-12-21(13-7-17)29(27,28)24-15-3-5-19(16-24)22(26)23-14-2-4-18-8-10-20(25)11-9-18/h6-13,19,25H,2-5,14-16H2,1H3,(H,23,26)
InChIKeyLPLOWQHVPCHKNY-UHFFFAOYSA-N
MW416.54 g/mol
LogP2.85
Rot. Bonds7

About N-[3-(4-hydroxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

N-[3-(4-hydroxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 86973039) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[3-(4-hydroxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-hydroxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID86973039
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[3-(4-hydroxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCCc3ccc(O)cc3)C2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-6-12-21(13-7-17)29(27,28)24-15-3-5-19(16-24)22(26)23-14-2-4-18-8-10-20(25)11-9-18/h6-13,19,25H,2-5,14-16H2,1H3,(H,23,26)
InChIKeyLPLOWQHVPCHKNY-UHFFFAOYSA-N
XLogP2.85
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-fluorophenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168061
1-(benzenesulfonyl)-N-[3-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 133167768
1-(benzenesulfonyl)-N-[3-(4-hydroxyphenyl)propyl]piperidine-3-carboxamide
CID 86972828
1-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133197596
(3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 124626205
N-[3-(methylamino)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119431683
N-(3-methoxypropyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3156754
N-(2-aminoethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119383671
(3R)-N-[3-(4-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30394720
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1081589
1-(4-chlorophenyl)sulfonyl-N-[3-(4-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 55920266
(3R)-N-[2-(dimethylamino)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156195

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[3-(4-hydroxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 86973039) is N-[3-(4-hydroxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[3-(4-hydroxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[3-(4-hydroxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCCc3ccc(O)cc3)C2)cc1.
What is the InChIKey of N-[3-(4-hydroxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is LPLOWQHVPCHKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-17-6-12-21(13-7-17)29(27,28)24-15-3-5-19(16-24)22(26)23-14-2-4-18-8-10-20(25)11-9-18/h6-13,19,25H,2-5,14-16H2,1H3,(H,23,26).
What are the key properties of N-[3-(4-hydroxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
N-[3-(4-hydroxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 416.54 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 86973039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).