N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine

C20H28N3O4S+ — CID 9195190

IUPACN-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
SMILESCOc1cccc(CN(C)c2ccc(S(=O)(=O)N3CCCCC3)c[nH+]2)c1OC
InChIInChI=1S/C20H27N3O4S/c1-22(15-16-8-7-9-18(26-2)20(16)27-3)19-11-10-17(14-21-19)28(24,25)23-12-5-4-6-13-23/h7-11,14H,4-6,12-13,15H2,1-3H3/p+1
InChIKeyCOTJDKZLZAAPDD-UHFFFAOYSA-O
MW406.53 g/mol
LogP2.33
Rot. Bonds7

About N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine

N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine (PubChem CID 9195190) has the molecular formula C20H28N3O4S+ and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
PubChem CID9195190
Molecular FormulaC20H28N3O4S+
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
SMILESCOc1cccc(CN(C)c2ccc(S(=O)(=O)N3CCCCC3)c[nH+]2)c1OC
InChIInChI=1S/C20H27N3O4S/c1-22(15-16-8-7-9-18(26-2)20(16)27-3)19-11-10-17(14-21-19)28(24,25)23-12-5-4-6-13-23/h7-11,14H,4-6,12-13,15H2,1-3H3/p+1
InChIKeyCOTJDKZLZAAPDD-UHFFFAOYSA-O
XLogP2.33
TPSA73.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-fluorophenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9194973
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 9195193
N-[(4-ethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9113349
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 4822752
N,N-diethyl-6-[(2-methoxyphenyl)methyl-methylamino]pyridin-1-ium-3-sulfonamide
CID 8024412
1-[(2,3-dimethoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 55911015
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 8568016
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(2,3-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 25161597
2-[(2-methoxyphenyl)methyl-methylamino]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4786767
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,3-dimethoxybenzamide
CID 51556740
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55358005
N-[(2,3-dimethoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-3-carboxamide
CID 22552995

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine (CID 9195190) is N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine is COc1cccc(CN(C)c2ccc(S(=O)(=O)N3CCCCC3)c[nH+]2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine?
The InChIKey is COTJDKZLZAAPDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N3O4S/c1-22(15-16-8-7-9-18(26-2)20(16)27-3)19-11-10-17(14-21-19)28(24,25)23-12-5-4-6-13-23/h7-11,14H,4-6,12-13,15H2,1-3H3/p+1.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine?
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine has a molecular weight of 406.53 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine is sourced from PubChem (CID 9195190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).