(4-benzylsulfonylpiperazin-1-yl)-[(2R,6R)-2,6-dimethyloxan-4-yl]methanone

C19H28N2O4S — CID 97160690

IUPAC(4-benzylsulfonylpiperazin-1-yl)-[(2R,6R)-2,6-dimethyloxan-4-yl]methanone
SMILESC[C@@H]1CC(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C[C@@H](C)O1
InChIInChI=1S/C19H28N2O4S/c1-15-12-18(13-16(2)25-15)19(22)20-8-10-21(11-9-20)26(23,24)14-17-6-4-3-5-7-17/h3-7,15-16,18H,8-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyLFISYVUBAHKXPX-HZPDHXFCSA-N
MW380.51 g/mol
LogP1.86
Rot. Bonds4

About (4-benzylsulfonylpiperazin-1-yl)-[(2R,6R)-2,6-dimethyloxan-4-yl]methanone

(4-benzylsulfonylpiperazin-1-yl)-[(2R,6R)-2,6-dimethyloxan-4-yl]methanone (PubChem CID 97160690) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is (4-benzylsulfonylpiperazin-1-yl)-[(2R,6R)-2,6-dimethyloxan-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperazin-1-yl)-[(2R,6R)-2,6-dimethyloxan-4-yl]methanone
PubChem CID97160690
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name(4-benzylsulfonylpiperazin-1-yl)-[(2R,6R)-2,6-dimethyloxan-4-yl]methanone
SMILESC[C@@H]1CC(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C[C@@H](C)O1
InChIInChI=1S/C19H28N2O4S/c1-15-12-18(13-16(2)25-15)19(22)20-8-10-21(11-9-20)26(23,24)14-17-6-4-3-5-7-17/h3-7,15-16,18H,8-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyLFISYVUBAHKXPX-HZPDHXFCSA-N
XLogP1.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-benzylsulfonylpiperazin-1-yl)-[(2R,6R)-2,6-dimethyloxan-4-yl]methanone with MolForge

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Related Compounds

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(4-benzylsulfonylpiperazin-1-yl)-(3-phenylpyrazolidin-4-yl)methanone
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(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-[(2R,6R)-2,6-dimethyloxan-4-yl]methanone?
The IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-[(2R,6R)-2,6-dimethyloxan-4-yl]methanone (CID 97160690) is (4-benzylsulfonylpiperazin-1-yl)-[(2R,6R)-2,6-dimethyloxan-4-yl]methanone.
What is the SMILES notation for (4-benzylsulfonylpiperazin-1-yl)-[(2R,6R)-2,6-dimethyloxan-4-yl]methanone?
The canonical SMILES for (4-benzylsulfonylpiperazin-1-yl)-[(2R,6R)-2,6-dimethyloxan-4-yl]methanone is C[C@@H]1CC(C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)C[C@@H](C)O1.
What is the InChIKey of (4-benzylsulfonylpiperazin-1-yl)-[(2R,6R)-2,6-dimethyloxan-4-yl]methanone?
The InChIKey is LFISYVUBAHKXPX-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-15-12-18(13-16(2)25-15)19(22)20-8-10-21(11-9-20)26(23,24)14-17-6-4-3-5-7-17/h3-7,15-16,18H,8-14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of (4-benzylsulfonylpiperazin-1-yl)-[(2R,6R)-2,6-dimethyloxan-4-yl]methanone?
(4-benzylsulfonylpiperazin-1-yl)-[(2R,6R)-2,6-dimethyloxan-4-yl]methanone has a molecular weight of 380.51 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperazin-1-yl)-[(2R,6R)-2,6-dimethyloxan-4-yl]methanone is sourced from PubChem (CID 97160690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).