[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone

C20H26ClN5O3S — CID 5308686

IUPAC[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)CC1
InChIInChI=1S/C20H26ClN5O3S/c1-15-4-5-17(21)11-18(15)24-7-9-25(10-8-24)20(27)16-3-2-6-26(13-16)30(28,29)19-12-22-14-23-19/h4-5,11-12,14,16H,2-3,6-10,13H2,1H3,(H,22,23)
InChIKeyMXIGKARZZPRAKX-UHFFFAOYSA-N
MW451.98 g/mol
LogP2.12
Rot. Bonds4

About [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone (PubChem CID 5308686) has the molecular formula C20H26ClN5O3S and a molecular weight of 451.98 g/mol. Its IUPAC name is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone
PubChem CID5308686
Molecular FormulaC20H26ClN5O3S
Molecular Weight451.98 g/mol
Exact Mass451.14
IUPAC Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)CC1
InChIInChI=1S/C20H26ClN5O3S/c1-15-4-5-17(21)11-18(15)24-7-9-25(10-8-24)20(27)16-3-2-6-26(13-16)30(28,29)19-12-22-14-23-19/h4-5,11-12,14,16H,2-3,6-10,13H2,1H3,(H,22,23)
InChIKeyMXIGKARZZPRAKX-UHFFFAOYSA-N
XLogP2.12
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone?
The IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone (CID 5308686) is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone?
The canonical SMILES for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone is Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCCN(S(=O)(=O)c3cnc[nH]3)C2)CC1.
What is the InChIKey of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone?
The InChIKey is MXIGKARZZPRAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3S/c1-15-4-5-17(21)11-18(15)24-7-9-25(10-8-24)20(27)16-3-2-6-26(13-16)30(28,29)19-12-22-14-23-19/h4-5,11-12,14,16H,2-3,6-10,13H2,1H3,(H,22,23).
What are the key properties of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone?
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone has a molecular weight of 451.98 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 5308686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).