1-[(2S)-1-naphthalen-2-ylsulfonylpropan-2-yl]azepan-1-ium

C19H26NO2S+ — CID 7263273

IUPAC1-[(2S)-1-naphthalen-2-ylsulfonylpropan-2-yl]azepan-1-ium
SMILESC[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)[NH+]1CCCCCC1
InChIInChI=1S/C19H25NO2S/c1-16(20-12-6-2-3-7-13-20)15-23(21,22)19-11-10-17-8-4-5-9-18(17)14-19/h4-5,8-11,14,16H,2-3,6-7,12-13,15H2,1H3/p+1/t16-/m0/s1
InChIKeyBAWJYYKAXLBQTP-INIZCTEOSA-O
MW332.49 g/mol
LogP2.46
Rot. Bonds4

About 1-[(2S)-1-naphthalen-2-ylsulfonylpropan-2-yl]azepan-1-ium

1-[(2S)-1-naphthalen-2-ylsulfonylpropan-2-yl]azepan-1-ium (PubChem CID 7263273) has the molecular formula C19H26NO2S+ and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-[(2S)-1-naphthalen-2-ylsulfonylpropan-2-yl]azepan-1-ium.

Molecular Properties

Compound Name1-[(2S)-1-naphthalen-2-ylsulfonylpropan-2-yl]azepan-1-ium
PubChem CID7263273
Molecular FormulaC19H26NO2S+
Molecular Weight332.49 g/mol
Exact Mass332.17
IUPAC Name1-[(2S)-1-naphthalen-2-ylsulfonylpropan-2-yl]azepan-1-ium
SMILESC[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)[NH+]1CCCCCC1
InChIInChI=1S/C19H25NO2S/c1-16(20-12-6-2-3-7-13-20)15-23(21,22)19-11-10-17-8-4-5-9-18(17)14-19/h4-5,8-11,14,16H,2-3,6-7,12-13,15H2,1H3/p+1/t16-/m0/s1
InChIKeyBAWJYYKAXLBQTP-INIZCTEOSA-O
XLogP2.46
TPSA38.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2S)-1-naphthalen-2-ylsulfonylpropan-2-yl]azepan-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,2-dimethoxyethylsulfonyl)naphthalene
CID 66223688
(3S)-3-methyl-4-naphthalen-2-ylsulfonylbutan-1-ol
CID 69383125
(2R)-1-amino-3-naphthalen-2-ylsulfonylpropan-2-ol
CID 114243943
1-[(2S)-3-naphthalen-2-ylsulfonyl-2-piperidin-1-ylpropyl]piperidine
CID 2211387
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]naphthalene-2-sulfonamide
CID 7498083
2-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonylnaphthalene
CID 65017357
1-(3-naphthalen-2-ylsulfonyl-2-pyrrolidin-1-ylpropyl)pyrrolidine
CID 2955483
methyl (2R)-4-methyl-2-(naphthalen-2-ylsulfonylmethyl)pentanoate
CID 58256208
(2S)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)propanenitrile
CID 8743070
N,N-diethyl-2-naphthalen-2-ylsulfonylacetamide
CID 56731913
N-cyclohexyl-N-methyl-2-naphthalen-2-ylsulfonylacetamide
CID 4531956
1-methyl-4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-ium
CID 2429370

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-naphthalen-2-ylsulfonylpropan-2-yl]azepan-1-ium?
The IUPAC name of 1-[(2S)-1-naphthalen-2-ylsulfonylpropan-2-yl]azepan-1-ium (CID 7263273) is 1-[(2S)-1-naphthalen-2-ylsulfonylpropan-2-yl]azepan-1-ium.
What is the SMILES notation for 1-[(2S)-1-naphthalen-2-ylsulfonylpropan-2-yl]azepan-1-ium?
The canonical SMILES for 1-[(2S)-1-naphthalen-2-ylsulfonylpropan-2-yl]azepan-1-ium is C[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)[NH+]1CCCCCC1.
What is the InChIKey of 1-[(2S)-1-naphthalen-2-ylsulfonylpropan-2-yl]azepan-1-ium?
The InChIKey is BAWJYYKAXLBQTP-INIZCTEOSA-O. The full InChI is InChI=1S/C19H25NO2S/c1-16(20-12-6-2-3-7-13-20)15-23(21,22)19-11-10-17-8-4-5-9-18(17)14-19/h4-5,8-11,14,16H,2-3,6-7,12-13,15H2,1H3/p+1/t16-/m0/s1.
What are the key properties of 1-[(2S)-1-naphthalen-2-ylsulfonylpropan-2-yl]azepan-1-ium?
1-[(2S)-1-naphthalen-2-ylsulfonylpropan-2-yl]azepan-1-ium has a molecular weight of 332.49 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-naphthalen-2-ylsulfonylpropan-2-yl]azepan-1-ium is sourced from PubChem (CID 7263273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).