4-(4-piperazin-1-ylphenyl)benzenesulfonyl chloride

C16H17ClN2O2S — CID 121464193

IUPAC4-(4-piperazin-1-ylphenyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(-c2ccc(N3CCNCC3)cc2)cc1
InChIInChI=1S/C16H17ClN2O2S/c17-22(20,21)16-7-3-14(4-8-16)13-1-5-15(6-2-13)19-11-9-18-10-12-19/h1-8,18H,9-12H2
InChIKeyPZIWNWIABPURPJ-UHFFFAOYSA-N
MW336.84 g/mol
LogP2.69
Rot. Bonds3

About 4-(4-piperazin-1-ylphenyl)benzenesulfonyl chloride

4-(4-piperazin-1-ylphenyl)benzenesulfonyl chloride (PubChem CID 121464193) has the molecular formula C16H17ClN2O2S and a molecular weight of 336.84 g/mol. Its IUPAC name is 4-(4-piperazin-1-ylphenyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(4-piperazin-1-ylphenyl)benzenesulfonyl chloride
PubChem CID121464193
Molecular FormulaC16H17ClN2O2S
Molecular Weight336.84 g/mol
Exact Mass336.07
IUPAC Name4-(4-piperazin-1-ylphenyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(-c2ccc(N3CCNCC3)cc2)cc1
InChIInChI=1S/C16H17ClN2O2S/c17-22(20,21)16-7-3-14(4-8-16)13-1-5-15(6-2-13)19-11-9-18-10-12-19/h1-8,18H,9-12H2
InChIKeyPZIWNWIABPURPJ-UHFFFAOYSA-N
XLogP2.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-piperazin-1-ylphenyl)benzenesulfonyl chloride?
The IUPAC name of 4-(4-piperazin-1-ylphenyl)benzenesulfonyl chloride (CID 121464193) is 4-(4-piperazin-1-ylphenyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-(4-piperazin-1-ylphenyl)benzenesulfonyl chloride?
The canonical SMILES for 4-(4-piperazin-1-ylphenyl)benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(-c2ccc(N3CCNCC3)cc2)cc1.
What is the InChIKey of 4-(4-piperazin-1-ylphenyl)benzenesulfonyl chloride?
The InChIKey is PZIWNWIABPURPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S/c17-22(20,21)16-7-3-14(4-8-16)13-1-5-15(6-2-13)19-11-9-18-10-12-19/h1-8,18H,9-12H2.
What are the key properties of 4-(4-piperazin-1-ylphenyl)benzenesulfonyl chloride?
4-(4-piperazin-1-ylphenyl)benzenesulfonyl chloride has a molecular weight of 336.84 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-piperazin-1-ylphenyl)benzenesulfonyl chloride is sourced from PubChem (CID 121464193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).