1-[3-(1-iodoethylsulfonyl)phenyl]-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-4-ol

C22H35IN2O3S — CID 178004367

IUPAC1-[3-(1-iodoethylsulfonyl)phenyl]-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-4-ol
SMILESCC(C)C1CCN(CC2(O)CCN(c3cccc(S(=O)(=O)C(C)I)c3)CC2)CC1
InChIInChI=1S/C22H35IN2O3S/c1-17(2)19-7-11-24(12-8-19)16-22(26)9-13-25(14-10-22)20-5-4-6-21(15-20)29(27,28)18(3)23/h4-6,15,17-19,26H,7-14,16H2,1-3H3
InChIKeyPYLMCEJRDKCWQQ-UHFFFAOYSA-N
MW534.50 g/mol
LogP3.94
Rot. Bonds6

About 1-[3-(1-iodoethylsulfonyl)phenyl]-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-4-ol

1-[3-(1-iodoethylsulfonyl)phenyl]-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-4-ol (PubChem CID 178004367) has the molecular formula C22H35IN2O3S and a molecular weight of 534.50 g/mol. Its IUPAC name is 1-[3-(1-iodoethylsulfonyl)phenyl]-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-(1-iodoethylsulfonyl)phenyl]-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-4-ol
PubChem CID178004367
Molecular FormulaC22H35IN2O3S
Molecular Weight534.50 g/mol
Exact Mass534.14
IUPAC Name1-[3-(1-iodoethylsulfonyl)phenyl]-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-4-ol
SMILESCC(C)C1CCN(CC2(O)CCN(c3cccc(S(=O)(=O)C(C)I)c3)CC2)CC1
InChIInChI=1S/C22H35IN2O3S/c1-17(2)19-7-11-24(12-8-19)16-22(26)9-13-25(14-10-22)20-5-4-6-21(15-20)29(27,28)18(3)23/h4-6,15,17-19,26H,7-14,16H2,1-3H3
InChIKeyPYLMCEJRDKCWQQ-UHFFFAOYSA-N
XLogP3.94
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethylsulfonylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-4-ol
CID 178004695
1-(3-propan-2-ylsulfonylphenyl)pyrrolidine
CID 168514777
1-(benzenesulfonyl)-4-[(4-phenylpiperazin-1-yl)methyl]piperidin-4-ol
CID 3817664
3-propan-2-yl-8-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octane
CID 178004352
ethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine
CID 170639106
3-(4-propan-2-ylpiperidin-1-yl)aniline
CID 103505094
N-methyl-N-[3-(4-propan-2-ylpiperidin-1-yl)phenyl]methanesulfonamide
CID 164556889
4-[[4-(3-methylphenyl)piperazin-1-yl]methyl]piperidin-4-ol
CID 62221487
2-[4-hydroxy-1-(4-propan-2-ylphenyl)piperidin-4-yl]-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 156516046
1-[6-(hydroxymethyl)-4-[[4-hydroxy-1-(3-methylphenyl)piperidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132765532
4-(aminomethyl)-1-(3-methylphenyl)piperidin-4-ol
CID 82286378
4-(3-ethylsulfonylpropyl)-1-phenylpiperidin-4-ol
CID 106820916

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-iodoethylsulfonyl)phenyl]-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-4-ol?
The IUPAC name of 1-[3-(1-iodoethylsulfonyl)phenyl]-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-4-ol (CID 178004367) is 1-[3-(1-iodoethylsulfonyl)phenyl]-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-(1-iodoethylsulfonyl)phenyl]-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-4-ol?
The canonical SMILES for 1-[3-(1-iodoethylsulfonyl)phenyl]-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-4-ol is CC(C)C1CCN(CC2(O)CCN(c3cccc(S(=O)(=O)C(C)I)c3)CC2)CC1.
What is the InChIKey of 1-[3-(1-iodoethylsulfonyl)phenyl]-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-4-ol?
The InChIKey is PYLMCEJRDKCWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35IN2O3S/c1-17(2)19-7-11-24(12-8-19)16-22(26)9-13-25(14-10-22)20-5-4-6-21(15-20)29(27,28)18(3)23/h4-6,15,17-19,26H,7-14,16H2,1-3H3.
What are the key properties of 1-[3-(1-iodoethylsulfonyl)phenyl]-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-4-ol?
1-[3-(1-iodoethylsulfonyl)phenyl]-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-4-ol has a molecular weight of 534.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-iodoethylsulfonyl)phenyl]-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-4-ol is sourced from PubChem (CID 178004367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).