[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone

C21H30ClN3O4S — CID 55509949

IUPAC[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C21H30ClN3O4S/c22-18-5-7-20(8-6-18)30(27,28)25-9-1-3-17(15-25)21(26)24-12-10-23(11-13-24)16-19-4-2-14-29-19/h5-8,17,19H,1-4,9-16H2
InChIKeyJOTXBGLBSJOUGX-UHFFFAOYSA-N
MW456.01 g/mol
LogP2.06
Rot. Bonds5

About [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone

[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 55509949) has the molecular formula C21H30ClN3O4S and a molecular weight of 456.01 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID55509949
Molecular FormulaC21H30ClN3O4S
Molecular Weight456.01 g/mol
Exact Mass455.16
IUPAC Name[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C21H30ClN3O4S/c22-18-5-7-20(8-6-18)30(27,28)25-9-1-3-17(15-25)21(26)24-12-10-23(11-13-24)16-19-4-2-14-29-19/h5-8,17,19H,1-4,9-16H2
InChIKeyJOTXBGLBSJOUGX-UHFFFAOYSA-N
XLogP2.06
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.01
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

azepan-1-yl-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1090468
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100675172
ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 98670288
morpholin-4-yl-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
CID 16605464
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
CID 46489746
cyclobutyl-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methanone
CID 94794131
ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 126234271
[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 55511723
[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 1231349
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 2210340
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797074

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone (CID 55509949) is [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone is O=C(C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCN(CC2CCCO2)CC1.
What is the InChIKey of [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is JOTXBGLBSJOUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O4S/c22-18-5-7-20(8-6-18)30(27,28)25-9-1-3-17(15-25)21(26)24-12-10-23(11-13-24)16-19-4-2-14-29-19/h5-8,17,19H,1-4,9-16H2.
What are the key properties of [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 456.01 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55509949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).