(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one

C20H30ClN3O3S — CID 8743851

IUPAC(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@H]1C[C@H](C)CN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C20H30ClN3O3S/c1-15-12-16(2)14-23(13-15)20(25)17(3)22-8-10-24(11-9-22)28(26,27)19-6-4-18(21)5-7-19/h4-7,15-17H,8-14H2,1-3H3/t15-,16-,17+/m0/s1
InChIKeyDOJOKERRZAAODV-YESZJQIVSA-N
MW428.00 g/mol
LogP2.54
Rot. Bonds4

About (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one

(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 8743851) has the molecular formula C20H30ClN3O3S and a molecular weight of 428.00 g/mol. Its IUPAC name is (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
PubChem CID8743851
Molecular FormulaC20H30ClN3O3S
Molecular Weight428.00 g/mol
Exact Mass427.17
IUPAC Name(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@H]1C[C@H](C)CN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C20H30ClN3O3S/c1-15-12-16(2)14-23(13-15)20(25)17(3)22-8-10-24(11-9-22)28(26,27)19-6-4-18(21)5-7-19/h4-7,15-17H,8-14H2,1-3H3/t15-,16-,17+/m0/s1
InChIKeyDOJOKERRZAAODV-YESZJQIVSA-N
XLogP2.54
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.00
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 162659273
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 26202318
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512523
(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 8742764
(3R,5S)-1-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3,5-dimethylpiperidine
CID 1333989
1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 162670648
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-chlorophenyl)propanamide
CID 8512070
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8743282
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 162652892
(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 41103121
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)propanamide
CID 46630712
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 9496065

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one (CID 8743851) is (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one is C[C@H]1C[C@H](C)CN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is DOJOKERRZAAODV-YESZJQIVSA-N. The full InChI is InChI=1S/C20H30ClN3O3S/c1-15-12-16(2)14-23(13-15)20(25)17(3)22-8-10-24(11-9-22)28(26,27)19-6-4-18(21)5-7-19/h4-7,15-17H,8-14H2,1-3H3/t15-,16-,17+/m0/s1.
What are the key properties of (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one?
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 428.00 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 8743851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).