(1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol

C18H22ClN2O3S+ — CID 9248098

IUPAC(1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C18H21ClN2O3S/c19-16-6-8-17(9-7-16)25(23,24)21-12-10-20(11-13-21)14-18(22)15-4-2-1-3-5-15/h1-9,18,22H,10-14H2/p+1/t18-/m1/s1
InChIKeyXVMHNAZSTCWADK-GOSISDBHSA-O
MW381.90 g/mol
LogP0.96
Rot. Bonds5

About (1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol

(1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol (PubChem CID 9248098) has the molecular formula C18H22ClN2O3S+ and a molecular weight of 381.90 g/mol. Its IUPAC name is (1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol
PubChem CID9248098
Molecular FormulaC18H22ClN2O3S+
Molecular Weight381.90 g/mol
Exact Mass381.10
IUPAC Name(1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C18H21ClN2O3S/c19-16-6-8-17(9-7-16)25(23,24)21-12-10-20(11-13-21)14-18(22)15-4-2-1-3-5-15/h1-9,18,22H,10-14H2/p+1/t18-/m1/s1
InChIKeyXVMHNAZSTCWADK-GOSISDBHSA-O
XLogP0.96
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 50.96
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)-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
1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 2168992
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8743426
(1R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 2451043
1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium
CID 5056582
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide
CID 2122058
1-(4-chlorophenyl)sulfonyl-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium
CID 7325620
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 2438965
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-diethyl-2-phenylacetamide
CID 55387320
1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 4755596

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol?
The IUPAC name of (1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol (CID 9248098) is (1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol?
The canonical SMILES for (1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol is O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1.
What is the InChIKey of (1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol?
The InChIKey is XVMHNAZSTCWADK-GOSISDBHSA-O. The full InChI is InChI=1S/C18H21ClN2O3S/c19-16-6-8-17(9-7-16)25(23,24)21-12-10-20(11-13-21)14-18(22)15-4-2-1-3-5-15/h1-9,18,22H,10-14H2/p+1/t18-/m1/s1.
What are the key properties of (1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol?
(1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol has a molecular weight of 381.90 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol is sourced from PubChem (CID 9248098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).