3-[(3R)-4-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]propane-1-sulfonamide

C16H27N3O3S — CID 100843328

IUPAC3-[(3R)-4-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]propane-1-sulfonamide
SMILESC[C@@H]1CN(CCCS(N)(=O)=O)CCN1C[C@@H](O)c1ccccc1
InChIInChI=1S/C16H27N3O3S/c1-14-12-18(8-5-11-23(17,21)22)9-10-19(14)13-16(20)15-6-3-2-4-7-15/h2-4,6-7,14,16,20H,5,8-13H2,1H3,(H2,17,21,22)/t14-,16-/m1/s1
InChIKeySFNAQUCZIJPDCQ-GDBMZVCRSA-N
MW341.48 g/mol
LogP0.40
Rot. Bonds7

About 3-[(3R)-4-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]propane-1-sulfonamide

3-[(3R)-4-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]propane-1-sulfonamide (PubChem CID 100843328) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 3-[(3R)-4-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(3R)-4-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]propane-1-sulfonamide
PubChem CID100843328
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name3-[(3R)-4-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]propane-1-sulfonamide
SMILESC[C@@H]1CN(CCCS(N)(=O)=O)CCN1C[C@@H](O)c1ccccc1
InChIInChI=1S/C16H27N3O3S/c1-14-12-18(8-5-11-23(17,21)22)9-10-19(14)13-16(20)15-6-3-2-4-7-15/h2-4,6-7,14,16,20H,5,8-13H2,1H3,(H2,17,21,22)/t14-,16-/m1/s1
InChIKeySFNAQUCZIJPDCQ-GDBMZVCRSA-N
XLogP0.40
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-2-[(2R)-2-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]-1-phenylethanol
CID 95322467
(1R)-2-[(2S)-2-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-phenylethanol
CID 95350449
(1R)-2-[(2S)-2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-1-phenylethanol
CID 98761330
(1R)-2-[(2R)-2-methyl-4-(pyridin-3-ylmethyl)piperazin-1-yl]-1-phenylethanol
CID 95336645
(1S)-2-[(2R)-2-methyl-4-[(5-methylpyrazin-2-yl)methyl]piperazin-1-yl]-1-phenylethanol
CID 124840043
(1S)-1-(4-chlorophenyl)-2-[(3R)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylpiperazin-1-yl]ethanol
CID 30738286
2-[(3R)-3-methyl-4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 68909683
(1S)-2-[(2R)-2,4-dimethylpiperazin-1-yl]-1-(3-fluorophenyl)ethanol
CID 100846119
2-[4-(3-aminopropyl)piperazin-1-yl]-1-phenylethanol
CID 112513599
2-[(2S)-2-methylpiperazin-1-yl]-1-phenylethanol
CID 82755402
4-(4-ethylpiperazin-1-yl)-1-phenylbutan-1-ol
CID 20795319
3-(3,4-dimethylpiperazin-1-yl)-2-methyl-1-phenylpropan-1-ol
CID 63621095

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-4-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]propane-1-sulfonamide?
The IUPAC name of 3-[(3R)-4-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]propane-1-sulfonamide (CID 100843328) is 3-[(3R)-4-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]propane-1-sulfonamide.
What is the SMILES notation for 3-[(3R)-4-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]propane-1-sulfonamide?
The canonical SMILES for 3-[(3R)-4-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]propane-1-sulfonamide is C[C@@H]1CN(CCCS(N)(=O)=O)CCN1C[C@@H](O)c1ccccc1.
What is the InChIKey of 3-[(3R)-4-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]propane-1-sulfonamide?
The InChIKey is SFNAQUCZIJPDCQ-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-14-12-18(8-5-11-23(17,21)22)9-10-19(14)13-16(20)15-6-3-2-4-7-15/h2-4,6-7,14,16,20H,5,8-13H2,1H3,(H2,17,21,22)/t14-,16-/m1/s1.
What are the key properties of 3-[(3R)-4-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]propane-1-sulfonamide?
3-[(3R)-4-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]propane-1-sulfonamide has a molecular weight of 341.48 g/mol, XLogP of 0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-4-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]propane-1-sulfonamide is sourced from PubChem (CID 100843328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).