(1S)-1-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]ethanol

C22H29N2O3S+ — CID 9248114

IUPAC(1S)-1-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]ethanol
SMILESO=S(=O)(c1ccc2c(c1)CCCC2)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C22H28N2O3S/c25-22(19-7-2-1-3-8-19)17-23-12-14-24(15-13-23)28(26,27)21-11-10-18-6-4-5-9-20(18)16-21/h1-3,7-8,10-11,16,22,25H,4-6,9,12-15,17H2/p+1/t22-/m1/s1
InChIKeyWEDDBRXXDZTLGH-JOCHJYFZSA-O
MW401.55 g/mol
LogP1.19
Rot. Bonds5

About (1S)-1-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]ethanol

(1S)-1-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]ethanol (PubChem CID 9248114) has the molecular formula C22H29N2O3S+ and a molecular weight of 401.55 g/mol. Its IUPAC name is (1S)-1-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]ethanol
PubChem CID9248114
Molecular FormulaC22H29N2O3S+
Molecular Weight401.55 g/mol
Exact Mass401.19
IUPAC Name(1S)-1-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]ethanol
SMILESO=S(=O)(c1ccc2c(c1)CCCC2)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C22H28N2O3S/c25-22(19-7-2-1-3-8-19)17-23-12-14-24(15-13-23)28(26,27)21-11-10-18-6-4-5-9-20(18)16-21/h1-3,7-8,10-11,16,22,25H,4-6,9,12-15,17H2/p+1/t22-/m1/s1
InChIKeyWEDDBRXXDZTLGH-JOCHJYFZSA-O
XLogP1.19
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S)-1-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]ethanol with MolForge

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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-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(2-phenoxyethyl)piperazin-4-ium
CID 9257795
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 26009196
(1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol
CID 9248196
1-(2-chlorophenyl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 26945246
N-phenyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carboxamide
CID 43001394
2-anilino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
CID 119687790
4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-thiazinane 1,1-dioxide
CID 110721496
[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanamine
CID 28706848
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-one
CID 43084113
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600

Frequently Asked Questions

What is the IUPAC name of (1S)-1-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]ethanol?
The IUPAC name of (1S)-1-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]ethanol (CID 9248114) is (1S)-1-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]ethanol.
What is the SMILES notation for (1S)-1-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]ethanol?
The canonical SMILES for (1S)-1-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]ethanol is O=S(=O)(c1ccc2c(c1)CCCC2)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1.
What is the InChIKey of (1S)-1-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]ethanol?
The InChIKey is WEDDBRXXDZTLGH-JOCHJYFZSA-O. The full InChI is InChI=1S/C22H28N2O3S/c25-22(19-7-2-1-3-8-19)17-23-12-14-24(15-13-23)28(26,27)21-11-10-18-6-4-5-9-20(18)16-21/h1-3,7-8,10-11,16,22,25H,4-6,9,12-15,17H2/p+1/t22-/m1/s1.
What are the key properties of (1S)-1-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]ethanol?
(1S)-1-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]ethanol has a molecular weight of 401.55 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-phenyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]ethanol is sourced from PubChem (CID 9248114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).