[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone

C22H26ClN3O5S2 — CID 100675172

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H26ClN3O5S2/c23-19-8-10-21(11-9-19)33(30,31)26-12-4-5-18(17-26)22(27)24-13-15-25(16-14-24)32(28,29)20-6-2-1-3-7-20/h1-3,6-11,18H,4-5,12-17H2/t18-/m1/s1
InChIKeyWIBKVOVNPRCPNR-GOSISDBHSA-N
MW512.05 g/mol
LogP2.27
Rot. Bonds5

About [4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone

[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 100675172) has the molecular formula C22H26ClN3O5S2 and a molecular weight of 512.05 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID100675172
Molecular FormulaC22H26ClN3O5S2
Molecular Weight512.05 g/mol
Exact Mass511.10
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H26ClN3O5S2/c23-19-8-10-21(11-9-19)33(30,31)26-12-4-5-18(17-26)22(27)24-13-15-25(16-14-24)32(28,29)20-6-2-1-3-7-20/h1-3,6-11,18H,4-5,12-17H2/t18-/m1/s1
InChIKeyWIBKVOVNPRCPNR-GOSISDBHSA-N
XLogP2.27
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.05
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1090468
[1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]methanone
CID 55724411
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
CID 46489746
[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797074
[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 27151971
ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 98670288
1-[1-(benzenesulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 5033864
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55555673
1-(benzenesulfonyl)-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 16862471
morpholin-4-yl-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
CID 16605464
[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

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone (CID 100675172) is [4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone is O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is WIBKVOVNPRCPNR-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26ClN3O5S2/c23-19-8-10-21(11-9-19)33(30,31)26-12-4-5-18(17-26)22(27)24-13-15-25(16-14-24)32(28,29)20-6-2-1-3-7-20/h1-3,6-11,18H,4-5,12-17H2/t18-/m1/s1.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 512.05 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 100675172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).