[4-(4-chlorophenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone

C22H30ClN5O3S — CID 3241284

IUPAC[4-(4-chlorophenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C22H30ClN5O3S/c1-16-21(17(2)25(3)24-16)32(30,31)28-10-4-5-18(15-28)22(29)27-13-11-26(12-14-27)20-8-6-19(23)7-9-20/h6-9,18H,4-5,10-15H2,1-3H3
InChIKeyYUEPVDFRWTWWLV-UHFFFAOYSA-N
MW480.03 g/mol
LogP2.44
Rot. Bonds4

About [4-(4-chlorophenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone

[4-(4-chlorophenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone (PubChem CID 3241284) has the molecular formula C22H30ClN5O3S and a molecular weight of 480.03 g/mol. Its IUPAC name is [4-(4-chlorophenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone
PubChem CID3241284
Molecular FormulaC22H30ClN5O3S
Molecular Weight480.03 g/mol
Exact Mass479.18
IUPAC Name[4-(4-chlorophenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C22H30ClN5O3S/c1-16-21(17(2)25(3)24-16)32(30,31)28-10-4-5-18(15-28)22(29)27-13-11-26(12-14-27)20-8-6-19(23)7-9-20/h6-9,18H,4-5,10-15H2,1-3H3
InChIKeyYUEPVDFRWTWWLV-UHFFFAOYSA-N
XLogP2.44
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone (CID 3241284) is [4-(4-chlorophenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone is Cc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of [4-(4-chlorophenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is YUEPVDFRWTWWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O3S/c1-16-21(17(2)25(3)24-16)32(30,31)28-10-4-5-18(15-28)22(29)27-13-11-26(12-14-27)20-8-6-19(23)7-9-20/h6-9,18H,4-5,10-15H2,1-3H3.
What are the key properties of [4-(4-chlorophenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone?
[4-(4-chlorophenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 480.03 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 3241284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).