(2S)-4-(1,2-dimethylimidazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine

C13H20N6O2S — CID 129333291

IUPAC(2S)-4-(1,2-dimethylimidazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
SMILESCc1nc(S(=O)(=O)N2CCN(C)[C@H](c3ncc[nH]3)C2)cn1C
InChIInChI=1S/C13H20N6O2S/c1-10-16-12(9-18(10)3)22(20,21)19-7-6-17(2)11(8-19)13-14-4-5-15-13/h4-5,9,11H,6-8H2,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyMCVDUPRQSJZABU-NSHDSACASA-N
MW324.41 g/mol
LogP0.13
Rot. Bonds3

About (2S)-4-(1,2-dimethylimidazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine

(2S)-4-(1,2-dimethylimidazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine (PubChem CID 129333291) has the molecular formula C13H20N6O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is (2S)-4-(1,2-dimethylimidazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine.

Molecular Properties

Compound Name(2S)-4-(1,2-dimethylimidazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
PubChem CID129333291
Molecular FormulaC13H20N6O2S
Molecular Weight324.41 g/mol
Exact Mass324.14
IUPAC Name(2S)-4-(1,2-dimethylimidazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
SMILESCc1nc(S(=O)(=O)N2CCN(C)[C@H](c3ncc[nH]3)C2)cn1C
InChIInChI=1S/C13H20N6O2S/c1-10-16-12(9-18(10)3)22(20,21)19-7-6-17(2)11(8-19)13-14-4-5-15-13/h4-5,9,11H,6-8H2,1-3H3,(H,14,15)/t11-/m0/s1
InChIKeyMCVDUPRQSJZABU-NSHDSACASA-N
XLogP0.13
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1,2-dimethylimidazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine?
The IUPAC name of (2S)-4-(1,2-dimethylimidazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine (CID 129333291) is (2S)-4-(1,2-dimethylimidazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine.
What is the SMILES notation for (2S)-4-(1,2-dimethylimidazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine?
The canonical SMILES for (2S)-4-(1,2-dimethylimidazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine is Cc1nc(S(=O)(=O)N2CCN(C)[C@H](c3ncc[nH]3)C2)cn1C.
What is the InChIKey of (2S)-4-(1,2-dimethylimidazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine?
The InChIKey is MCVDUPRQSJZABU-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N6O2S/c1-10-16-12(9-18(10)3)22(20,21)19-7-6-17(2)11(8-19)13-14-4-5-15-13/h4-5,9,11H,6-8H2,1-3H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-4-(1,2-dimethylimidazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine?
(2S)-4-(1,2-dimethylimidazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine has a molecular weight of 324.41 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1,2-dimethylimidazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine is sourced from PubChem (CID 129333291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).