1-[2-(5-chloropentyl)phenyl]sulfonyl-4-methylpiperazine

C16H25ClN2O2S — CID 175326438

IUPAC1-[2-(5-chloropentyl)phenyl]sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccccc2CCCCCCl)CC1
InChIInChI=1S/C16H25ClN2O2S/c1-18-11-13-19(14-12-18)22(20,21)16-9-5-4-8-15(16)7-3-2-6-10-17/h4-5,8-9H,2-3,6-7,10-14H2,1H3
InChIKeyDMAISXQFBDANDB-UHFFFAOYSA-N
MW344.91 g/mol
LogP2.57
Rot. Bonds7

About 1-[2-(5-chloropentyl)phenyl]sulfonyl-4-methylpiperazine

1-[2-(5-chloropentyl)phenyl]sulfonyl-4-methylpiperazine (PubChem CID 175326438) has the molecular formula C16H25ClN2O2S and a molecular weight of 344.91 g/mol. Its IUPAC name is 1-[2-(5-chloropentyl)phenyl]sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-(5-chloropentyl)phenyl]sulfonyl-4-methylpiperazine
PubChem CID175326438
Molecular FormulaC16H25ClN2O2S
Molecular Weight344.91 g/mol
Exact Mass344.13
IUPAC Name1-[2-(5-chloropentyl)phenyl]sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccccc2CCCCCCl)CC1
InChIInChI=1S/C16H25ClN2O2S/c1-18-11-13-19(14-12-18)22(20,21)16-9-5-4-8-15(16)7-3-2-6-10-17/h4-5,8-9H,2-3,6-7,10-14H2,1H3
InChIKeyDMAISXQFBDANDB-UHFFFAOYSA-N
XLogP2.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.91
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 170862354
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CID 167944110
4-[2-(chloromethyl)phenyl]sulfonyl-1-methylpiperazin-2-one
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N-methyl-2-(4-methylpiperazin-1-yl)sulfonylaniline
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2-chloro-N'-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanimidamide
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3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
CID 120504037
3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
CID 119888625
3-(4-methylpiperazin-1-yl)sulfonylpyridin-2-amine
CID 55043946
1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 2468104
2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride
CID 119947260
1-chloro-2-(13-chlorotridecyl)benzene
CID 141077015
2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111792156

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloropentyl)phenyl]sulfonyl-4-methylpiperazine?
The IUPAC name of 1-[2-(5-chloropentyl)phenyl]sulfonyl-4-methylpiperazine (CID 175326438) is 1-[2-(5-chloropentyl)phenyl]sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-[2-(5-chloropentyl)phenyl]sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-[2-(5-chloropentyl)phenyl]sulfonyl-4-methylpiperazine is CN1CCN(S(=O)(=O)c2ccccc2CCCCCCl)CC1.
What is the InChIKey of 1-[2-(5-chloropentyl)phenyl]sulfonyl-4-methylpiperazine?
The InChIKey is DMAISXQFBDANDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2S/c1-18-11-13-19(14-12-18)22(20,21)16-9-5-4-8-15(16)7-3-2-6-10-17/h4-5,8-9H,2-3,6-7,10-14H2,1H3.
What are the key properties of 1-[2-(5-chloropentyl)phenyl]sulfonyl-4-methylpiperazine?
1-[2-(5-chloropentyl)phenyl]sulfonyl-4-methylpiperazine has a molecular weight of 344.91 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloropentyl)phenyl]sulfonyl-4-methylpiperazine is sourced from PubChem (CID 175326438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).