(2R)-2-methyl-1,4-bis[(2,4,5-trichlorophenyl)sulfonyl]piperazine

C17H14Cl6N2O4S2 — CID 98212086

IUPAC(2R)-2-methyl-1,4-bis[(2,4,5-trichlorophenyl)sulfonyl]piperazine
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CCN1S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H14Cl6N2O4S2/c1-9-8-24(30(26,27)16-6-12(20)10(18)4-14(16)22)2-3-25(9)31(28,29)17-7-13(21)11(19)5-15(17)23/h4-7,9H,2-3,8H2,1H3/t9-/m1/s1
InChIKeyUHFMTBFSCXVBSX-SECBINFHSA-N
MW587.16 g/mol
LogP5.69
Rot. Bonds4

About (2R)-2-methyl-1,4-bis[(2,4,5-trichlorophenyl)sulfonyl]piperazine

(2R)-2-methyl-1,4-bis[(2,4,5-trichlorophenyl)sulfonyl]piperazine (PubChem CID 98212086) has the molecular formula C17H14Cl6N2O4S2 and a molecular weight of 587.16 g/mol. Its IUPAC name is (2R)-2-methyl-1,4-bis[(2,4,5-trichlorophenyl)sulfonyl]piperazine.

Molecular Properties

Compound Name(2R)-2-methyl-1,4-bis[(2,4,5-trichlorophenyl)sulfonyl]piperazine
PubChem CID98212086
Molecular FormulaC17H14Cl6N2O4S2
Molecular Weight587.16 g/mol
Exact Mass583.85
IUPAC Name(2R)-2-methyl-1,4-bis[(2,4,5-trichlorophenyl)sulfonyl]piperazine
SMILESC[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CCN1S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H14Cl6N2O4S2/c1-9-8-24(30(26,27)16-6-12(20)10(18)4-14(16)22)2-3-25(9)31(28,29)17-7-13(21)11(19)5-15(17)23/h4-7,9H,2-3,8H2,1H3/t9-/m1/s1
InChIKeyUHFMTBFSCXVBSX-SECBINFHSA-N
XLogP5.69
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.16
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1,4-bis[(2,4,5-trichlorophenyl)sulfonyl]piperazine?
The IUPAC name of (2R)-2-methyl-1,4-bis[(2,4,5-trichlorophenyl)sulfonyl]piperazine (CID 98212086) is (2R)-2-methyl-1,4-bis[(2,4,5-trichlorophenyl)sulfonyl]piperazine.
What is the SMILES notation for (2R)-2-methyl-1,4-bis[(2,4,5-trichlorophenyl)sulfonyl]piperazine?
The canonical SMILES for (2R)-2-methyl-1,4-bis[(2,4,5-trichlorophenyl)sulfonyl]piperazine is C[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)CCN1S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of (2R)-2-methyl-1,4-bis[(2,4,5-trichlorophenyl)sulfonyl]piperazine?
The InChIKey is UHFMTBFSCXVBSX-SECBINFHSA-N. The full InChI is InChI=1S/C17H14Cl6N2O4S2/c1-9-8-24(30(26,27)16-6-12(20)10(18)4-14(16)22)2-3-25(9)31(28,29)17-7-13(21)11(19)5-15(17)23/h4-7,9H,2-3,8H2,1H3/t9-/m1/s1.
What are the key properties of (2R)-2-methyl-1,4-bis[(2,4,5-trichlorophenyl)sulfonyl]piperazine?
(2R)-2-methyl-1,4-bis[(2,4,5-trichlorophenyl)sulfonyl]piperazine has a molecular weight of 587.16 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1,4-bis[(2,4,5-trichlorophenyl)sulfonyl]piperazine is sourced from PubChem (CID 98212086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).