1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium

C16H21N2O2S+ — CID 2429370

IUPAC1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium
SMILESC[NH+]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C16H20N2O2S/c1-17-9-4-10-18(12-11-17)21(19,20)16-8-7-14-5-2-3-6-15(14)13-16/h2-3,5-8,13H,4,9-12H2,1H3/p+1
InChIKeyZCJIXEKOBGHNCX-UHFFFAOYSA-O
MW305.42 g/mol
LogP0.75
Rot. Bonds2

About 1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium

1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium (PubChem CID 2429370) has the molecular formula C16H21N2O2S+ and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium.

Molecular Properties

Compound Name1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium
PubChem CID2429370
Molecular FormulaC16H21N2O2S+
Molecular Weight305.42 g/mol
Exact Mass305.13
IUPAC Name1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium
SMILESC[NH+]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C16H20N2O2S/c1-17-9-4-10-18(12-11-17)21(19,20)16-8-7-14-5-2-3-6-15(14)13-16/h2-3,5-8,13H,4,9-12H2,1H3/p+1
InChIKeyZCJIXEKOBGHNCX-UHFFFAOYSA-O
XLogP0.75
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 819722
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CID 121187246
2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 8896201
(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile
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1-[3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]phenyl]ethanone
CID 2561934
2-(4-methylpiperazin-4-ium-1-yl)sulfonylanthracene-9,10-dione
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1-methylsulfonyl-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 126477286
1-(2-chlorophenyl)-4-naphthalen-2-ylsulfonylpiperazin-1-ium
CID 3390322
(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-propan-2-ylpropanamide
CID 9113402
1-naphthalen-2-ylsulfonyl-4-phenylpiperidine
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium?
The IUPAC name of 1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium (CID 2429370) is 1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium.
What is the SMILES notation for 1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium?
The canonical SMILES for 1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium is C[NH+]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium?
The InChIKey is ZCJIXEKOBGHNCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N2O2S/c1-17-9-4-10-18(12-11-17)21(19,20)16-8-7-14-5-2-3-6-15(14)13-16/h2-3,5-8,13H,4,9-12H2,1H3/p+1.
What are the key properties of 1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium?
1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium has a molecular weight of 305.42 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium is sourced from PubChem (CID 2429370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).