[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone

C23H32ClN5O3S — CID 3240419

IUPAC[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)CC1
InChIInChI=1S/C23H32ClN5O3S/c1-16-5-6-20(24)15-21(16)27-11-13-28(14-12-27)23(30)19-7-9-29(10-8-19)33(31,32)22-17(2)25-26(4)18(22)3/h5-6,15,19H,7-14H2,1-4H3
InChIKeySLNAJMLYFYLENB-UHFFFAOYSA-N
MW494.06 g/mol
LogP2.75
Rot. Bonds4

About [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone (PubChem CID 3240419) has the molecular formula C23H32ClN5O3S and a molecular weight of 494.06 g/mol. Its IUPAC name is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone
PubChem CID3240419
Molecular FormulaC23H32ClN5O3S
Molecular Weight494.06 g/mol
Exact Mass493.19
IUPAC Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)CC1
InChIInChI=1S/C23H32ClN5O3S/c1-16-5-6-20(24)15-21(16)27-11-13-28(14-12-27)23(30)19-7-9-29(10-8-19)33(31,32)22-17(2)25-26(4)18(22)3/h5-6,15,19H,7-14H2,1-4H3
InChIKeySLNAJMLYFYLENB-UHFFFAOYSA-N
XLogP2.75
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone (CID 3240419) is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone is Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)CC1.
What is the InChIKey of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is SLNAJMLYFYLENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O3S/c1-16-5-6-20(24)15-21(16)27-11-13-28(14-12-27)23(30)19-7-9-29(10-8-19)33(31,32)22-17(2)25-26(4)18(22)3/h5-6,15,19H,7-14H2,1-4H3.
What are the key properties of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone?
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 494.06 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 3240419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).