(1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol

C18H23N2O3S+ — CID 9248094

IUPAC(1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol
SMILESO=S(=O)(c1ccccc1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C18H22N2O3S/c21-18(16-7-3-1-4-8-16)15-19-11-13-20(14-12-19)24(22,23)17-9-5-2-6-10-17/h1-10,18,21H,11-15H2/p+1/t18-/m1/s1
InChIKeyIOKLECWXAGRSBI-GOSISDBHSA-O
MW347.46 g/mol
LogP0.31
Rot. Bonds5

About (1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol

(1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol (PubChem CID 9248094) has the molecular formula C18H23N2O3S+ and a molecular weight of 347.46 g/mol. Its IUPAC name is (1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol
PubChem CID9248094
Molecular FormulaC18H23N2O3S+
Molecular Weight347.46 g/mol
Exact Mass347.14
IUPAC Name(1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol
SMILESO=S(=O)(c1ccccc1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C18H22N2O3S/c21-18(16-7-3-1-4-8-16)15-19-11-13-20(14-12-19)24(22,23)17-9-5-2-6-10-17/h1-10,18,21H,11-15H2/p+1/t18-/m1/s1
InChIKeyIOKLECWXAGRSBI-GOSISDBHSA-O
XLogP0.31
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol
CID 9248098
(1S)-1-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]ethanol
CID 9248114
(1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol
CID 9248196
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide
CID 2122058
2-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-4-ium-1-yl]phenol
CID 2428015
(1R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 2451043
(1R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248169
1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium
CID 6948505
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium
CID 4743473
1-benzhydryl-4-(4-phenylphenyl)sulfonylpiperazin-1-ium
CID 6964679
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8743173

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol?
The IUPAC name of (1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol (CID 9248094) is (1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol?
The canonical SMILES for (1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol is O=S(=O)(c1ccccc1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1.
What is the InChIKey of (1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol?
The InChIKey is IOKLECWXAGRSBI-GOSISDBHSA-O. The full InChI is InChI=1S/C18H22N2O3S/c21-18(16-7-3-1-4-8-16)15-19-11-13-20(14-12-19)24(22,23)17-9-5-2-6-10-17/h1-10,18,21H,11-15H2/p+1/t18-/m1/s1.
What are the key properties of (1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol?
(1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol has a molecular weight of 347.46 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol is sourced from PubChem (CID 9248094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).