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

C23H30FN2O4S+ — CID 2124551

IUPAC(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
SMILESO=S(=O)(c1ccc(F)cc1)N1CC[NH+](C[C@@H](O)CO[C@@H]2CCCc3ccccc32)CC1
InChIInChI=1S/C23H29FN2O4S/c24-19-8-10-21(11-9-19)31(28,29)26-14-12-25(13-15-26)16-20(27)17-30-23-7-3-5-18-4-1-2-6-22(18)23/h1-2,4,6,8-11,20,23,27H,3,5,7,12-17H2/p+1/t20-,23-/m1/s1
InChIKeyKHSUPIIEPZRAFW-NFBKMPQASA-O
MW449.57 g/mol
LogP1.17
Rot. Bonds7

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

(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol (PubChem CID 2124551) has the molecular formula C23H30FN2O4S+ and a molecular weight of 449.57 g/mol. Its IUPAC name is (2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
PubChem CID2124551
Molecular FormulaC23H30FN2O4S+
Molecular Weight449.57 g/mol
Exact Mass449.19
IUPAC Name(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
SMILESO=S(=O)(c1ccc(F)cc1)N1CC[NH+](C[C@@H](O)CO[C@@H]2CCCc3ccccc32)CC1
InChIInChI=1S/C23H29FN2O4S/c24-19-8-10-21(11-9-19)31(28,29)26-14-12-25(13-15-26)16-20(27)17-30-23-7-3-5-18-4-1-2-6-22(18)23/h1-2,4,6,8-11,20,23,27H,3,5,7,12-17H2/p+1/t20-,23-/m1/s1
InChIKeyKHSUPIIEPZRAFW-NFBKMPQASA-O
XLogP1.17
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol with MolForge

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Related Compounds

(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
1-(1,2,3,4-tetrahydronaphthalen-1-yloxy)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-2-ol
CID 17491350
(2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 2118228
5-[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 166195527
(2R)-1-methylsulfonyl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 95173175
(2S)-1-(4-methylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 2121484
(2S)-1-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]pyrrolidine-2-carboxamide
CID 124784992
2-[1-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperidin-4-yl]acetamide
CID 110892663
1-[cyclopropyl(2,2-difluoroethyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 111107406
1-(4-propan-2-ylpiperazin-1-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 110887836
3-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 26012304
1-(2-methylimidazol-1-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 75432626

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?
The IUPAC name of (2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol (CID 2124551) is (2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?
The canonical SMILES for (2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol is O=S(=O)(c1ccc(F)cc1)N1CC[NH+](C[C@@H](O)CO[C@@H]2CCCc3ccccc32)CC1.
What is the InChIKey of (2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?
The InChIKey is KHSUPIIEPZRAFW-NFBKMPQASA-O. The full InChI is InChI=1S/C23H29FN2O4S/c24-19-8-10-21(11-9-19)31(28,29)26-14-12-25(13-15-26)16-20(27)17-30-23-7-3-5-18-4-1-2-6-22(18)23/h1-2,4,6,8-11,20,23,27H,3,5,7,12-17H2/p+1/t20-,23-/m1/s1.
What are the key properties of (2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol?
(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol has a molecular weight of 449.57 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol is sourced from PubChem (CID 2124551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).