1,4-bis[(4-chloro-3-methylphenyl)sulfonyl]piperazine

C18H20Cl2N2O4S2 — CID 3251014

IUPAC1,4-bis[(4-chloro-3-methylphenyl)sulfonyl]piperazine
SMILESCc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C)c3)CC2)ccc1Cl
InChIInChI=1S/C18H20Cl2N2O4S2/c1-13-11-15(3-5-17(13)19)27(23,24)21-7-9-22(10-8-21)28(25,26)16-4-6-18(20)14(2)12-16/h3-6,11-12H,7-10H2,1-2H3
InChIKeyFRMVUMOXELYCRZ-UHFFFAOYSA-N
MW463.41 g/mol
LogP3.31
Rot. Bonds4

About 1,4-bis[(4-chloro-3-methylphenyl)sulfonyl]piperazine

1,4-bis[(4-chloro-3-methylphenyl)sulfonyl]piperazine (PubChem CID 3251014) has the molecular formula C18H20Cl2N2O4S2 and a molecular weight of 463.41 g/mol. Its IUPAC name is 1,4-bis[(4-chloro-3-methylphenyl)sulfonyl]piperazine.

Molecular Properties

Compound Name1,4-bis[(4-chloro-3-methylphenyl)sulfonyl]piperazine
PubChem CID3251014
Molecular FormulaC18H20Cl2N2O4S2
Molecular Weight463.41 g/mol
Exact Mass462.02
IUPAC Name1,4-bis[(4-chloro-3-methylphenyl)sulfonyl]piperazine
SMILESCc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C)c3)CC2)ccc1Cl
InChIInChI=1S/C18H20Cl2N2O4S2/c1-13-11-15(3-5-17(13)19)27(23,24)21-7-9-22(10-8-21)28(25,26)16-4-6-18(20)14(2)12-16/h3-6,11-12H,7-10H2,1-2H3
InChIKeyFRMVUMOXELYCRZ-UHFFFAOYSA-N
XLogP3.31
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-chloro-3-methylphenyl)sulfonyl]piperazine?
The IUPAC name of 1,4-bis[(4-chloro-3-methylphenyl)sulfonyl]piperazine (CID 3251014) is 1,4-bis[(4-chloro-3-methylphenyl)sulfonyl]piperazine.
What is the SMILES notation for 1,4-bis[(4-chloro-3-methylphenyl)sulfonyl]piperazine?
The canonical SMILES for 1,4-bis[(4-chloro-3-methylphenyl)sulfonyl]piperazine is Cc1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C)c3)CC2)ccc1Cl.
What is the InChIKey of 1,4-bis[(4-chloro-3-methylphenyl)sulfonyl]piperazine?
The InChIKey is FRMVUMOXELYCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O4S2/c1-13-11-15(3-5-17(13)19)27(23,24)21-7-9-22(10-8-21)28(25,26)16-4-6-18(20)14(2)12-16/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 1,4-bis[(4-chloro-3-methylphenyl)sulfonyl]piperazine?
1,4-bis[(4-chloro-3-methylphenyl)sulfonyl]piperazine has a molecular weight of 463.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4-chloro-3-methylphenyl)sulfonyl]piperazine is sourced from PubChem (CID 3251014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).