1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylpiperazine

C18H36N4O4S2 — CID 39977525

IUPAC1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylpiperazine
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)C1
InChIInChI=1S/C18H36N4O4S2/c1-15-9-16(2)12-21(11-15)27(23,24)19-5-7-20(8-6-19)28(25,26)22-13-17(3)10-18(4)14-22/h15-18H,5-14H2,1-4H3/t15-,16-,17-,18+/m0/s1
InChIKeyYCWMXDIQBLHMGS-XLAORIBOSA-N
MW436.64 g/mol
LogP1.05
Rot. Bonds4

About 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylpiperazine

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylpiperazine (PubChem CID 39977525) has the molecular formula C18H36N4O4S2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylpiperazine.

Molecular Properties

Compound Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylpiperazine
PubChem CID39977525
Molecular FormulaC18H36N4O4S2
Molecular Weight436.64 g/mol
Exact Mass436.22
IUPAC Name1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylpiperazine
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)C1
InChIInChI=1S/C18H36N4O4S2/c1-15-9-16(2)12-21(11-15)27(23,24)19-5-7-20(8-6-19)28(25,26)22-13-17(3)10-18(4)14-22/h15-18H,5-14H2,1-4H3/t15-,16-,17-,18+/m0/s1
InChIKeyYCWMXDIQBLHMGS-XLAORIBOSA-N
XLogP1.05
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.64
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylpiperazine?
The IUPAC name of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylpiperazine (CID 39977525) is 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylpiperazine.
What is the SMILES notation for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylpiperazine?
The canonical SMILES for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylpiperazine is C[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)C1.
What is the InChIKey of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylpiperazine?
The InChIKey is YCWMXDIQBLHMGS-XLAORIBOSA-N. The full InChI is InChI=1S/C18H36N4O4S2/c1-15-9-16(2)12-21(11-15)27(23,24)19-5-7-20(8-6-19)28(25,26)22-13-17(3)10-18(4)14-22/h15-18H,5-14H2,1-4H3/t15-,16-,17-,18+/m0/s1.
What are the key properties of 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylpiperazine?
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylpiperazine has a molecular weight of 436.64 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylpiperazine is sourced from PubChem (CID 39977525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).