(2R)-4-(3,4-dihydronaphthalen-2-ylsulfonyl)-2-(1H-imidazol-2-yl)-1-methylpiperazine

C18H22N4O2S — CID 129331137

IUPAC(2R)-4-(3,4-dihydronaphthalen-2-ylsulfonyl)-2-(1H-imidazol-2-yl)-1-methylpiperazine
SMILESCN1CCN(S(=O)(=O)C2=Cc3ccccc3CC2)C[C@@H]1c1ncc[nH]1
InChIInChI=1S/C18H22N4O2S/c1-21-10-11-22(13-17(21)18-19-8-9-20-18)25(23,24)16-7-6-14-4-2-3-5-15(14)12-16/h2-5,8-9,12,17H,6-7,10-11,13H2,1H3,(H,19,20)/t17-/m1/s1
InChIKeyIYTXJTVRBVUNOP-QGZVFWFLSA-N
MW358.47 g/mol
LogP2.02
Rot. Bonds3

About (2R)-4-(3,4-dihydronaphthalen-2-ylsulfonyl)-2-(1H-imidazol-2-yl)-1-methylpiperazine

(2R)-4-(3,4-dihydronaphthalen-2-ylsulfonyl)-2-(1H-imidazol-2-yl)-1-methylpiperazine (PubChem CID 129331137) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is (2R)-4-(3,4-dihydronaphthalen-2-ylsulfonyl)-2-(1H-imidazol-2-yl)-1-methylpiperazine.

Molecular Properties

Compound Name(2R)-4-(3,4-dihydronaphthalen-2-ylsulfonyl)-2-(1H-imidazol-2-yl)-1-methylpiperazine
PubChem CID129331137
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name(2R)-4-(3,4-dihydronaphthalen-2-ylsulfonyl)-2-(1H-imidazol-2-yl)-1-methylpiperazine
SMILESCN1CCN(S(=O)(=O)C2=Cc3ccccc3CC2)C[C@@H]1c1ncc[nH]1
InChIInChI=1S/C18H22N4O2S/c1-21-10-11-22(13-17(21)18-19-8-9-20-18)25(23,24)16-7-6-14-4-2-3-5-15(14)12-16/h2-5,8-9,12,17H,6-7,10-11,13H2,1H3,(H,19,20)/t17-/m1/s1
InChIKeyIYTXJTVRBVUNOP-QGZVFWFLSA-N
XLogP2.02
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3,4-dihydronaphthalen-2-ylsulfonyl)-2-(1H-imidazol-2-yl)-1-methylpiperazine?
The IUPAC name of (2R)-4-(3,4-dihydronaphthalen-2-ylsulfonyl)-2-(1H-imidazol-2-yl)-1-methylpiperazine (CID 129331137) is (2R)-4-(3,4-dihydronaphthalen-2-ylsulfonyl)-2-(1H-imidazol-2-yl)-1-methylpiperazine.
What is the SMILES notation for (2R)-4-(3,4-dihydronaphthalen-2-ylsulfonyl)-2-(1H-imidazol-2-yl)-1-methylpiperazine?
The canonical SMILES for (2R)-4-(3,4-dihydronaphthalen-2-ylsulfonyl)-2-(1H-imidazol-2-yl)-1-methylpiperazine is CN1CCN(S(=O)(=O)C2=Cc3ccccc3CC2)C[C@@H]1c1ncc[nH]1.
What is the InChIKey of (2R)-4-(3,4-dihydronaphthalen-2-ylsulfonyl)-2-(1H-imidazol-2-yl)-1-methylpiperazine?
The InChIKey is IYTXJTVRBVUNOP-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-21-10-11-22(13-17(21)18-19-8-9-20-18)25(23,24)16-7-6-14-4-2-3-5-15(14)12-16/h2-5,8-9,12,17H,6-7,10-11,13H2,1H3,(H,19,20)/t17-/m1/s1.
What are the key properties of (2R)-4-(3,4-dihydronaphthalen-2-ylsulfonyl)-2-(1H-imidazol-2-yl)-1-methylpiperazine?
(2R)-4-(3,4-dihydronaphthalen-2-ylsulfonyl)-2-(1H-imidazol-2-yl)-1-methylpiperazine has a molecular weight of 358.47 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3,4-dihydronaphthalen-2-ylsulfonyl)-2-(1H-imidazol-2-yl)-1-methylpiperazine is sourced from PubChem (CID 129331137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).