2-[1-[1-(benzenesulfonyl)piperidin-4-yl]-6-(2-hydroxyethyl)piperidin-2-yl]acetaldehyde

C20H30N2O4S — CID 118314241

IUPAC2-[1-[1-(benzenesulfonyl)piperidin-4-yl]-6-(2-hydroxyethyl)piperidin-2-yl]acetaldehyde
SMILESO=CCC1CCCC(CCO)N1C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H30N2O4S/c23-15-11-17-5-4-6-18(12-16-24)22(17)19-9-13-21(14-10-19)27(25,26)20-7-2-1-3-8-20/h1-3,7-8,15,17-19,24H,4-6,9-14,16H2
InChIKeyJVHNGCRRTLVBJK-UHFFFAOYSA-N
MW394.54 g/mol
LogP2.03
Rot. Bonds7

About 2-[1-[1-(benzenesulfonyl)piperidin-4-yl]-6-(2-hydroxyethyl)piperidin-2-yl]acetaldehyde

2-[1-[1-(benzenesulfonyl)piperidin-4-yl]-6-(2-hydroxyethyl)piperidin-2-yl]acetaldehyde (PubChem CID 118314241) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-[1-[1-(benzenesulfonyl)piperidin-4-yl]-6-(2-hydroxyethyl)piperidin-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-[1-(benzenesulfonyl)piperidin-4-yl]-6-(2-hydroxyethyl)piperidin-2-yl]acetaldehyde
PubChem CID118314241
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name2-[1-[1-(benzenesulfonyl)piperidin-4-yl]-6-(2-hydroxyethyl)piperidin-2-yl]acetaldehyde
SMILESO=CCC1CCCC(CCO)N1C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H30N2O4S/c23-15-11-17-5-4-6-18(12-16-24)22(17)19-9-13-21(14-10-19)27(25,26)20-7-2-1-3-8-20/h1-3,7-8,15,17-19,24H,4-6,9-14,16H2
InChIKeyJVHNGCRRTLVBJK-UHFFFAOYSA-N
XLogP2.03
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(benzenesulfonyl)pyrrolidin-2-yl]propan-1-ol
CID 62469186
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
1-(benzenesulfonyl)-4-[2-(4-phenylphenyl)ethyl]piperidine
CID 46086776
1-(benzenesulfonyl)piperidin-4-amine;hydrochloride
CID 53433554
1-(benzenesulfonyl)-4-(methoxymethyl)piperidine
CID 63999066
methyl 1-[1-(benzenesulfonyl)piperidin-4-yl]pyrrole-2-carboxylate
CID 51107428
[(3S)-1-[1-(benzenesulfonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95552892
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]guanidine
CID 110930257
1-[4-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 71809864
1-(benzenesulfonyl)piperidine-3-carbaldehyde
CID 63845737
(2S,6S)-4-[1-(benzenesulfonyl)piperidin-4-yl]-2,6-dimethylmorpholine
CID 949390
3-[1-[1-(benzenesulfonyl)piperidin-4-yl]triazol-4-yl]propanoic acid
CID 46989749

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(benzenesulfonyl)piperidin-4-yl]-6-(2-hydroxyethyl)piperidin-2-yl]acetaldehyde?
The IUPAC name of 2-[1-[1-(benzenesulfonyl)piperidin-4-yl]-6-(2-hydroxyethyl)piperidin-2-yl]acetaldehyde (CID 118314241) is 2-[1-[1-(benzenesulfonyl)piperidin-4-yl]-6-(2-hydroxyethyl)piperidin-2-yl]acetaldehyde.
What is the SMILES notation for 2-[1-[1-(benzenesulfonyl)piperidin-4-yl]-6-(2-hydroxyethyl)piperidin-2-yl]acetaldehyde?
The canonical SMILES for 2-[1-[1-(benzenesulfonyl)piperidin-4-yl]-6-(2-hydroxyethyl)piperidin-2-yl]acetaldehyde is O=CCC1CCCC(CCO)N1C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[1-[1-(benzenesulfonyl)piperidin-4-yl]-6-(2-hydroxyethyl)piperidin-2-yl]acetaldehyde?
The InChIKey is JVHNGCRRTLVBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c23-15-11-17-5-4-6-18(12-16-24)22(17)19-9-13-21(14-10-19)27(25,26)20-7-2-1-3-8-20/h1-3,7-8,15,17-19,24H,4-6,9-14,16H2.
What are the key properties of 2-[1-[1-(benzenesulfonyl)piperidin-4-yl]-6-(2-hydroxyethyl)piperidin-2-yl]acetaldehyde?
2-[1-[1-(benzenesulfonyl)piperidin-4-yl]-6-(2-hydroxyethyl)piperidin-2-yl]acetaldehyde has a molecular weight of 394.54 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(benzenesulfonyl)piperidin-4-yl]-6-(2-hydroxyethyl)piperidin-2-yl]acetaldehyde is sourced from PubChem (CID 118314241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).