N-[(4-ethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine

C20H28N3O3S+ — CID 9113349

IUPACN-[(4-ethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
SMILESCCOc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCCCC3)c[nH+]2)cc1
InChIInChI=1S/C20H27N3O3S/c1-3-26-18-9-7-17(8-10-18)16-22(2)20-12-11-19(15-21-20)27(24,25)23-13-5-4-6-14-23/h7-12,15H,3-6,13-14,16H2,1-2H3/p+1
InChIKeyWVLBAUZOLJAXTJ-UHFFFAOYSA-O
MW390.53 g/mol
LogP2.71
Rot. Bonds7

About N-[(4-ethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine

N-[(4-ethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine (PubChem CID 9113349) has the molecular formula C20H28N3O3S+ and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
PubChem CID9113349
Molecular FormulaC20H28N3O3S+
Molecular Weight390.53 g/mol
Exact Mass390.18
IUPAC NameN-[(4-ethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
SMILESCCOc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCCCC3)c[nH+]2)cc1
InChIInChI=1S/C20H27N3O3S/c1-3-26-18-9-7-17(8-10-18)16-22(2)20-12-11-19(15-21-20)27(24,25)23-13-5-4-6-14-23/h7-12,15H,3-6,13-14,16H2,1-2H3/p+1
InChIKeyWVLBAUZOLJAXTJ-UHFFFAOYSA-O
XLogP2.71
TPSA63.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-fluorophenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9194973
4-(azepan-1-ylsulfonyl)-N-cyclopentyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide
CID 3192396
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9195190
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-ethoxybenzenesulfonamide
CID 21372462
(3S)-1-(4-ethoxyphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 125050637
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 8568016
N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 1176687
4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98100751
N-[(4-methoxyphenyl)methyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9282043
N-methyl-5-morpholin-4-ylsulfonyl-N-(2-phenoxyethyl)pyridin-1-ium-2-amine
CID 9113165
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176
1-(4-ethoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 2448017

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine (CID 9113349) is N-[(4-ethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine is CCOc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCCCC3)c[nH+]2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine?
The InChIKey is WVLBAUZOLJAXTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N3O3S/c1-3-26-18-9-7-17(8-10-18)16-22(2)20-12-11-19(15-21-20)27(24,25)23-13-5-4-6-14-23/h7-12,15H,3-6,13-14,16H2,1-2H3/p+1.
What are the key properties of N-[(4-ethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine?
N-[(4-ethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine has a molecular weight of 390.53 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine is sourced from PubChem (CID 9113349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).