(2S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine

C13H19ClN6O2S — CID 129330663

IUPAC(2S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCN(C)[C@H](c2ncc[nH]2)C1
InChIInChI=1S/C13H19ClN6O2S/c1-9-11(12(14)19(3)17-9)23(21,22)20-7-6-18(2)10(8-20)13-15-4-5-16-13/h4-5,10H,6-8H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyIHIBPTJYSZAWMG-JTQLQIEISA-N
MW358.86 g/mol
LogP0.78
Rot. Bonds3

About (2S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine

(2S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine (PubChem CID 129330663) has the molecular formula C13H19ClN6O2S and a molecular weight of 358.86 g/mol. Its IUPAC name is (2S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine.

Molecular Properties

Compound Name(2S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
PubChem CID129330663
Molecular FormulaC13H19ClN6O2S
Molecular Weight358.86 g/mol
Exact Mass358.10
IUPAC Name(2S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCN(C)[C@H](c2ncc[nH]2)C1
InChIInChI=1S/C13H19ClN6O2S/c1-9-11(12(14)19(3)17-9)23(21,22)20-7-6-18(2)10(8-20)13-15-4-5-16-13/h4-5,10H,6-8H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyIHIBPTJYSZAWMG-JTQLQIEISA-N
XLogP0.78
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.86
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine?
The IUPAC name of (2S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine (CID 129330663) is (2S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine.
What is the SMILES notation for (2S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine?
The canonical SMILES for (2S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine is Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCN(C)[C@H](c2ncc[nH]2)C1.
What is the InChIKey of (2S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine?
The InChIKey is IHIBPTJYSZAWMG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19ClN6O2S/c1-9-11(12(14)19(3)17-9)23(21,22)20-7-6-18(2)10(8-20)13-15-4-5-16-13/h4-5,10H,6-8H2,1-3H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine?
(2S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine has a molecular weight of 358.86 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-2-(1H-imidazol-2-yl)-1-methylpiperazine is sourced from PubChem (CID 129330663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).