1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylazepane

C17H26ClN3O2S — CID 2236643

IUPAC1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylazepane
SMILESCc1ccc(N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1Cl
InChIInChI=1S/C17H26ClN3O2S/c1-15-6-7-16(14-17(15)18)19-10-12-21(13-11-19)24(22,23)20-8-4-2-3-5-9-20/h6-7,14H,2-5,8-13H2,1H3
InChIKeyJDZUVFBVAMBPEP-UHFFFAOYSA-N
MW371.93 g/mol
LogP2.89
Rot. Bonds3

About 1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylazepane

1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylazepane (PubChem CID 2236643) has the molecular formula C17H26ClN3O2S and a molecular weight of 371.93 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylazepane.

Molecular Properties

Compound Name1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylazepane
PubChem CID2236643
Molecular FormulaC17H26ClN3O2S
Molecular Weight371.93 g/mol
Exact Mass371.14
IUPAC Name1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylazepane
SMILESCc1ccc(N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1Cl
InChIInChI=1S/C17H26ClN3O2S/c1-15-6-7-16(14-17(15)18)19-10-12-21(13-11-19)24(22,23)20-8-4-2-3-5-9-20/h6-7,14H,2-5,8-13H2,1H3
InChIKeyJDZUVFBVAMBPEP-UHFFFAOYSA-N
XLogP2.89
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.93
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylazepane?
The IUPAC name of 1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylazepane (CID 2236643) is 1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylazepane.
What is the SMILES notation for 1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylazepane?
The canonical SMILES for 1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylazepane is Cc1ccc(N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1Cl.
What is the InChIKey of 1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylazepane?
The InChIKey is JDZUVFBVAMBPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2S/c1-15-6-7-16(14-17(15)18)19-10-12-21(13-11-19)24(22,23)20-8-4-2-3-5-9-20/h6-7,14H,2-5,8-13H2,1H3.
What are the key properties of 1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylazepane?
1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylazepane has a molecular weight of 371.93 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylazepane is sourced from PubChem (CID 2236643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).