(1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol

C19H25N2O3S+ — CID 9248196

IUPAC(1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol
SMILESO=S(=O)(Cc1ccccc1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C19H24N2O3S/c22-19(18-9-5-2-6-10-18)15-20-11-13-21(14-12-20)25(23,24)16-17-7-3-1-4-8-17/h1-10,19,22H,11-16H2/p+1/t19-/m1/s1
InChIKeyPYXHQPANQFGMDH-LJQANCHMSA-O
MW361.49 g/mol
LogP0.45
Rot. Bonds6

About (1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol

(1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol (PubChem CID 9248196) has the molecular formula C19H25N2O3S+ and a molecular weight of 361.49 g/mol. Its IUPAC name is (1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol
PubChem CID9248196
Molecular FormulaC19H25N2O3S+
Molecular Weight361.49 g/mol
Exact Mass361.16
IUPAC Name(1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol
SMILESO=S(=O)(Cc1ccccc1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C19H24N2O3S/c22-19(18-9-5-2-6-10-18)15-20-11-13-21(14-12-20)25(23,24)16-17-7-3-1-4-8-17/h1-10,19,22H,11-16H2/p+1/t19-/m1/s1
InChIKeyPYXHQPANQFGMDH-LJQANCHMSA-O
XLogP0.45
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol
CID 9248094
(1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol
CID 9248098
1-benzhydryl-4-benzylsulfonylpiperazine
CID 19682697
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9443159
1-benzylsulfonyl-4-[(2-bromophenyl)methyl]piperazin-4-ium
CID 9443287
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9443163
(1S)-1-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]ethanol
CID 9248114
2-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-4-ium-1-yl]phenol
CID 2428015
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8694098
4-benzylsulfonylpiperazine-1-carbaldehyde
CID 3750884
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide
CID 8711888
3-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-1H-benzimidazol-2-one
CID 8932842

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol?
The IUPAC name of (1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol (CID 9248196) is (1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol.
What is the SMILES notation for (1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol?
The canonical SMILES for (1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol is O=S(=O)(Cc1ccccc1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1.
What is the InChIKey of (1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol?
The InChIKey is PYXHQPANQFGMDH-LJQANCHMSA-O. The full InChI is InChI=1S/C19H24N2O3S/c22-19(18-9-5-2-6-10-18)15-20-11-13-21(14-12-20)25(23,24)16-17-7-3-1-4-8-17/h1-10,19,22H,11-16H2/p+1/t19-/m1/s1.
What are the key properties of (1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol?
(1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol has a molecular weight of 361.49 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol is sourced from PubChem (CID 9248196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).