(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol

C14H23N2O4S+ — CID 7361072

IUPAC(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol
SMILESCS(=O)(=O)N1CC[NH+](C[C@H](O)COc2ccccc2)CC1
InChIInChI=1S/C14H22N2O4S/c1-21(18,19)16-9-7-15(8-10-16)11-13(17)12-20-14-5-3-2-4-6-14/h2-6,13,17H,7-12H2,1H3/p+1/t13-/m0/s1
InChIKeyUFEPUEBJJOVOJD-ZDUSSCGKSA-O
MW315.41 g/mol
LogP-1.41
Rot. Bonds6

About (2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol

(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol (PubChem CID 7361072) has the molecular formula C14H23N2O4S+ and a molecular weight of 315.41 g/mol. Its IUPAC name is (2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol
PubChem CID7361072
Molecular FormulaC14H23N2O4S+
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC Name(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol
SMILESCS(=O)(=O)N1CC[NH+](C[C@H](O)COc2ccccc2)CC1
InChIInChI=1S/C14H22N2O4S/c1-21(18,19)16-9-7-15(8-10-16)11-13(17)12-20-14-5-3-2-4-6-14/h2-6,13,17H,7-12H2,1H3/p+1/t13-/m0/s1
InChIKeyUFEPUEBJJOVOJD-ZDUSSCGKSA-O
XLogP-1.41
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride
CID 110176964
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460
[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride
CID 43834277
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 7746018
4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide
CID 2236079
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5124530
(2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6970381
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 2247545
(2S)-1-(3-methylphenoxy)-3-(4-phenylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6992895
N-[4-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 6966060
4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-4-ium-2-one
CID 2421331

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol (CID 7361072) is (2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol is CS(=O)(=O)N1CC[NH+](C[C@H](O)COc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol?
The InChIKey is UFEPUEBJJOVOJD-ZDUSSCGKSA-O. The full InChI is InChI=1S/C14H22N2O4S/c1-21(18,19)16-9-7-15(8-10-16)11-13(17)12-20-14-5-3-2-4-6-14/h2-6,13,17H,7-12H2,1H3/p+1/t13-/m0/s1.
What are the key properties of (2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol?
(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol has a molecular weight of 315.41 g/mol, XLogP of -1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol is sourced from PubChem (CID 7361072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).