[4-(4-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone

C21H28ClN5O3S — CID 3240404

IUPAC[4-(4-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C21H28ClN5O3S/c1-15-20(16(2)24-23-15)31(29,30)27-9-3-4-17(14-27)21(28)26-12-10-25(11-13-26)19-7-5-18(22)6-8-19/h5-8,17H,3-4,9-14H2,1-2H3,(H,23,24)
InChIKeyNNZRPUIUCOENJW-UHFFFAOYSA-N
MW466.01 g/mol
LogP2.43
Rot. Bonds4

About [4-(4-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone

[4-(4-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone (PubChem CID 3240404) has the molecular formula C21H28ClN5O3S and a molecular weight of 466.01 g/mol. Its IUPAC name is [4-(4-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone
PubChem CID3240404
Molecular FormulaC21H28ClN5O3S
Molecular Weight466.01 g/mol
Exact Mass465.16
IUPAC Name[4-(4-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C21H28ClN5O3S/c1-15-20(16(2)24-23-15)31(29,30)27-9-3-4-17(14-27)21(28)26-12-10-25(11-13-26)19-7-5-18(22)6-8-19/h5-8,17H,3-4,9-14H2,1-2H3,(H,23,24)
InChIKeyNNZRPUIUCOENJW-UHFFFAOYSA-N
XLogP2.43
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone?
The IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone (CID 3240404) is [4-(4-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone is Cc1n[nH]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-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone?
The InChIKey is NNZRPUIUCOENJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O3S/c1-15-20(16(2)24-23-15)31(29,30)27-9-3-4-17(14-27)21(28)26-12-10-25(11-13-26)19-7-5-18(22)6-8-19/h5-8,17H,3-4,9-14H2,1-2H3,(H,23,24).
What are the key properties of [4-(4-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone?
[4-(4-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone has a molecular weight of 466.01 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanone is sourced from PubChem (CID 3240404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).