[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone

C23H30FN3O4S — CID 44570702

IUPAC[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
SMILESCc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2F)o1
InChIInChI=1S/C23H30FN3O4S/c1-15-13-26(14-16(2)25-15)23(28)21-6-4-5-11-27(21)32(29,30)18-8-9-19(20(24)12-18)22-10-7-17(3)31-22/h7-10,12,15-16,21,25H,4-6,11,13-14H2,1-3H3/t15-,16+,21-/m0/s1
InChIKeyMPVLVHKZKJIKCR-MRUHUIDDSA-N
MW463.58 g/mol
LogP3.15
Rot. Bonds4

About [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone

[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone (PubChem CID 44570702) has the molecular formula C23H30FN3O4S and a molecular weight of 463.58 g/mol. Its IUPAC name is [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone.

Molecular Properties

Compound Name[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
PubChem CID44570702
Molecular FormulaC23H30FN3O4S
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC Name[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
SMILESCc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2F)o1
InChIInChI=1S/C23H30FN3O4S/c1-15-13-26(14-16(2)25-15)23(28)21-6-4-5-11-27(21)32(29,30)18-8-9-19(20(24)12-18)22-10-7-17(3)31-22/h7-10,12,15-16,21,25H,4-6,11,13-14H2,1-3H3/t15-,16+,21-/m0/s1
InChIKeyMPVLVHKZKJIKCR-MRUHUIDDSA-N
XLogP3.15
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
The IUPAC name of [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone (CID 44570702) is [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone.
What is the SMILES notation for [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
The canonical SMILES for [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone is Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2F)o1.
What is the InChIKey of [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
The InChIKey is MPVLVHKZKJIKCR-MRUHUIDDSA-N. The full InChI is InChI=1S/C23H30FN3O4S/c1-15-13-26(14-16(2)25-15)23(28)21-6-4-5-11-27(21)32(29,30)18-8-9-19(20(24)12-18)22-10-7-17(3)31-22/h7-10,12,15-16,21,25H,4-6,11,13-14H2,1-3H3/t15-,16+,21-/m0/s1.
What are the key properties of [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone has a molecular weight of 463.58 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone is sourced from PubChem (CID 44570702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).