1,4-bis[(3,4-dimethylphenyl)sulfonyl]-2-methylpiperazine

C21H28N2O4S2 — CID 2896880

IUPAC1,4-bis[(3,4-dimethylphenyl)sulfonyl]-2-methylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)C(C)C2)cc1C
InChIInChI=1S/C21H28N2O4S2/c1-15-6-8-20(12-17(15)3)28(24,25)22-10-11-23(19(5)14-22)29(26,27)21-9-7-16(2)18(4)13-21/h6-9,12-13,19H,10-11,14H2,1-5H3
InChIKeyDQRPVDMXWOBBCL-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.00
Rot. Bonds4

About 1,4-bis[(3,4-dimethylphenyl)sulfonyl]-2-methylpiperazine

1,4-bis[(3,4-dimethylphenyl)sulfonyl]-2-methylpiperazine (PubChem CID 2896880) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1,4-bis[(3,4-dimethylphenyl)sulfonyl]-2-methylpiperazine.

Molecular Properties

Compound Name1,4-bis[(3,4-dimethylphenyl)sulfonyl]-2-methylpiperazine
PubChem CID2896880
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC Name1,4-bis[(3,4-dimethylphenyl)sulfonyl]-2-methylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)C(C)C2)cc1C
InChIInChI=1S/C21H28N2O4S2/c1-15-6-8-20(12-17(15)3)28(24,25)22-10-11-23(19(5)14-22)29(26,27)21-9-7-16(2)18(4)13-21/h6-9,12-13,19H,10-11,14H2,1-5H3
InChIKeyDQRPVDMXWOBBCL-UHFFFAOYSA-N
XLogP3.00
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-bis[(4-methoxy-3-methylphenyl)sulfonyl]-2-methylpiperazine
CID 4598462
1,4-bis[(4-chloro-3-methylphenyl)sulfonyl]-2-methylpiperazine
CID 15992527
4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylpiperazine
CID 110707659
(2S)-1,4-bis[(4-iodophenyl)sulfonyl]-2-methylpiperazine
CID 92905831
4-(3,4-dimethylphenyl)sulfonyl-2-methyl-1-(4-methylphenyl)piperazine
CID 19682975
(2R)-1-(3,4-dimethylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716906
(2R)-1,4-bis[(3-tert-butyl-4-methoxyphenyl)sulfonyl]-2-methylpiperazine
CID 98161840
(2R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2-methylpiperazine
CID 51708398
2-methyl-1,4-bis[(4-propan-2-ylphenyl)sulfonyl]piperazine
CID 2899373
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
(2S)-1,4-bis(dibenzofuran-2-ylsulfonyl)-2-methylpiperazine
CID 92853639
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)sulfonylpiperazine
CID 6499792

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(3,4-dimethylphenyl)sulfonyl]-2-methylpiperazine?
The IUPAC name of 1,4-bis[(3,4-dimethylphenyl)sulfonyl]-2-methylpiperazine (CID 2896880) is 1,4-bis[(3,4-dimethylphenyl)sulfonyl]-2-methylpiperazine.
What is the SMILES notation for 1,4-bis[(3,4-dimethylphenyl)sulfonyl]-2-methylpiperazine?
The canonical SMILES for 1,4-bis[(3,4-dimethylphenyl)sulfonyl]-2-methylpiperazine is Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)C(C)C2)cc1C.
What is the InChIKey of 1,4-bis[(3,4-dimethylphenyl)sulfonyl]-2-methylpiperazine?
The InChIKey is DQRPVDMXWOBBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-15-6-8-20(12-17(15)3)28(24,25)22-10-11-23(19(5)14-22)29(26,27)21-9-7-16(2)18(4)13-21/h6-9,12-13,19H,10-11,14H2,1-5H3.
What are the key properties of 1,4-bis[(3,4-dimethylphenyl)sulfonyl]-2-methylpiperazine?
1,4-bis[(3,4-dimethylphenyl)sulfonyl]-2-methylpiperazine has a molecular weight of 436.60 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(3,4-dimethylphenyl)sulfonyl]-2-methylpiperazine is sourced from PubChem (CID 2896880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).