(2R)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol

C25H33N2O4S+ — CID 2548561

IUPAC(2R)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
SMILESO=S(=O)(/C=C/c1ccccc1)N1CC[NH+](C[C@@H](O)CO[C@H]2CCCc3ccccc32)CC1
InChIInChI=1S/C25H32N2O4S/c28-23(20-31-25-12-6-10-22-9-4-5-11-24(22)25)19-26-14-16-27(17-15-26)32(29,30)18-13-21-7-2-1-3-8-21/h1-5,7-9,11,13,18,23,25,28H,6,10,12,14-17,19-20H2/p+1/b18-13+/t23-,25+/m1/s1
InChIKeySVVVDJWHECLPOQ-FPDRDWOUSA-O
MW457.62 g/mol
LogP1.64
Rot. Bonds8

About (2R)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol

(2R)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol (PubChem CID 2548561) has the molecular formula C25H33N2O4S+ and a molecular weight of 457.62 g/mol. Its IUPAC name is (2R)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
PubChem CID2548561
Molecular FormulaC25H33N2O4S+
Molecular Weight457.62 g/mol
Exact Mass457.22
IUPAC Name(2R)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
SMILESO=S(=O)(/C=C/c1ccccc1)N1CC[NH+](C[C@@H](O)CO[C@H]2CCCc3ccccc32)CC1
InChIInChI=1S/C25H32N2O4S/c28-23(20-31-25-12-6-10-22-9-4-5-11-24(22)25)19-26-14-16-27(17-15-26)32(29,30)18-13-21-7-2-1-3-8-21/h1-5,7-9,11,13,18,23,25,28H,6,10,12,14-17,19-20H2/p+1/b18-13+/t23-,25+/m1/s1
InChIKeySVVVDJWHECLPOQ-FPDRDWOUSA-O
XLogP1.64
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?
The IUPAC name of (2R)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol (CID 2548561) is (2R)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?
The canonical SMILES for (2R)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol is O=S(=O)(/C=C/c1ccccc1)N1CC[NH+](C[C@@H](O)CO[C@H]2CCCc3ccccc32)CC1.
What is the InChIKey of (2R)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?
The InChIKey is SVVVDJWHECLPOQ-FPDRDWOUSA-O. The full InChI is InChI=1S/C25H32N2O4S/c28-23(20-31-25-12-6-10-22-9-4-5-11-24(22)25)19-26-14-16-27(17-15-26)32(29,30)18-13-21-7-2-1-3-8-21/h1-5,7-9,11,13,18,23,25,28H,6,10,12,14-17,19-20H2/p+1/b18-13+/t23-,25+/m1/s1.
What are the key properties of (2R)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?
(2R)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol has a molecular weight of 457.62 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol is sourced from PubChem (CID 2548561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).