1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane

C17H25Cl2N3O2S — CID 31690530

IUPAC1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane
SMILESO=S(=O)(N1CCCCCC1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H25Cl2N3O2S/c18-16-6-5-15(13-17(16)19)14-20-9-11-22(12-10-20)25(23,24)21-7-3-1-2-4-8-21/h5-6,13H,1-4,7-12,14H2
InChIKeyVMDCTFUVMZLCHI-UHFFFAOYSA-N
MW406.38 g/mol
LogP3.23
Rot. Bonds4

About 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane

1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane (PubChem CID 31690530) has the molecular formula C17H25Cl2N3O2S and a molecular weight of 406.38 g/mol. Its IUPAC name is 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane.

Molecular Properties

Compound Name1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane
PubChem CID31690530
Molecular FormulaC17H25Cl2N3O2S
Molecular Weight406.38 g/mol
Exact Mass405.10
IUPAC Name1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane
SMILESO=S(=O)(N1CCCCCC1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C17H25Cl2N3O2S/c18-16-6-5-15(13-17(16)19)14-20-9-11-22(12-10-20)25(23,24)21-7-3-1-2-4-8-21/h5-6,13H,1-4,7-12,14H2
InChIKeyVMDCTFUVMZLCHI-UHFFFAOYSA-N
XLogP3.23
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728
1-[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]sulfonylazepane
CID 18151864
1-piperidin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 78843482
4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 134017714
1-[(3,4-dichlorophenyl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 22207951
1-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepane
CID 6734614
1-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 22194716
4-[[4-[(3,4-dichlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56581944
1-[(3,4-dichlorophenyl)methyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 43922106
1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine
CID 80674464
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
4-[(3,4-dichlorophenyl)methyl]thiomorpholine
CID 793280

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane?
The IUPAC name of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane (CID 31690530) is 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane.
What is the SMILES notation for 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane?
The canonical SMILES for 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane is O=S(=O)(N1CCCCCC1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane?
The InChIKey is VMDCTFUVMZLCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2N3O2S/c18-16-6-5-15(13-17(16)19)14-20-9-11-22(12-10-20)25(23,24)21-7-3-1-2-4-8-21/h5-6,13H,1-4,7-12,14H2.
What are the key properties of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane?
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane has a molecular weight of 406.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]sulfonylazepane is sourced from PubChem (CID 31690530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).