1-naphthalen-2-ylsulfonyl-4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium

C20H23N3O2S+2 — CID 4755936

IUPAC1-naphthalen-2-ylsulfonyl-4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CC[NH+](Cc2ccc[nH+]c2)CC1
InChIInChI=1S/C20H21N3O2S/c24-26(25,20-8-7-18-5-1-2-6-19(18)14-20)23-12-10-22(11-13-23)16-17-4-3-9-21-15-17/h1-9,14-15H,10-13,16H2/p+2
InChIKeyAZXMEBMBGLAZMV-UHFFFAOYSA-P
MW369.49 g/mol
LogP0.74
Rot. Bonds4

About 1-naphthalen-2-ylsulfonyl-4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium

1-naphthalen-2-ylsulfonyl-4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium (PubChem CID 4755936) has the molecular formula C20H23N3O2S+2 and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-naphthalen-2-ylsulfonyl-4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium.

Molecular Properties

Compound Name1-naphthalen-2-ylsulfonyl-4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium
PubChem CID4755936
Molecular FormulaC20H23N3O2S+2
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-naphthalen-2-ylsulfonyl-4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CC[NH+](Cc2ccc[nH+]c2)CC1
InChIInChI=1S/C20H21N3O2S/c24-26(25,20-8-7-18-5-1-2-6-19(18)14-20)23-12-10-22(11-13-23)16-17-4-3-9-21-15-17/h1-9,14-15H,10-13,16H2/p+2
InChIKeyAZXMEBMBGLAZMV-UHFFFAOYSA-P
XLogP0.74
TPSA55.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-naphthalen-2-ylsulfonylpyrrolidine
CID 819722
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020
7-[(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2467161
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
1-(2-chlorophenyl)-4-naphthalen-2-ylsulfonylpiperazin-1-ium
CID 3390322
4-cyclopropylidene-1-naphthalen-2-ylsulfonylpiperidine
CID 121187246
1-methyl-4-naphthalen-2-ylsulfonylpiperazine
CID 872090
1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium
CID 2429370
methyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonylphenoxy]acetate
CID 2193886
(1-naphthalen-2-ylsulfonylpyrrolidin-3-yl)methanamine
CID 62063398
(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile
CID 8743070
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1342528

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-ylsulfonyl-4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium?
The IUPAC name of 1-naphthalen-2-ylsulfonyl-4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium (CID 4755936) is 1-naphthalen-2-ylsulfonyl-4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium.
What is the SMILES notation for 1-naphthalen-2-ylsulfonyl-4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium?
The canonical SMILES for 1-naphthalen-2-ylsulfonyl-4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium is O=S(=O)(c1ccc2ccccc2c1)N1CC[NH+](Cc2ccc[nH+]c2)CC1.
What is the InChIKey of 1-naphthalen-2-ylsulfonyl-4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium?
The InChIKey is AZXMEBMBGLAZMV-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H21N3O2S/c24-26(25,20-8-7-18-5-1-2-6-19(18)14-20)23-12-10-22(11-13-23)16-17-4-3-9-21-15-17/h1-9,14-15H,10-13,16H2/p+2.
What are the key properties of 1-naphthalen-2-ylsulfonyl-4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium?
1-naphthalen-2-ylsulfonyl-4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium has a molecular weight of 369.49 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-ylsulfonyl-4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium is sourced from PubChem (CID 4755936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).