N,N-diethyl-6-[(2-methylphenyl)methylamino]pyridin-1-ium-3-sulfonamide

C17H24N3O2S+ — CID 9251563

IUPACN,N-diethyl-6-[(2-methylphenyl)methylamino]pyridin-1-ium-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NCc2ccccc2C)[nH+]c1
InChIInChI=1S/C17H23N3O2S/c1-4-20(5-2)23(21,22)16-10-11-17(19-13-16)18-12-15-9-7-6-8-14(15)3/h6-11,13H,4-5,12H2,1-3H3,(H,18,19)/p+1
InChIKeyUYJMPBAYITWBLQ-UHFFFAOYSA-O
MW334.47 g/mol
LogP2.45
Rot. Bonds7

About N,N-diethyl-6-[(2-methylphenyl)methylamino]pyridin-1-ium-3-sulfonamide

N,N-diethyl-6-[(2-methylphenyl)methylamino]pyridin-1-ium-3-sulfonamide (PubChem CID 9251563) has the molecular formula C17H24N3O2S+ and a molecular weight of 334.47 g/mol. Its IUPAC name is N,N-diethyl-6-[(2-methylphenyl)methylamino]pyridin-1-ium-3-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-6-[(2-methylphenyl)methylamino]pyridin-1-ium-3-sulfonamide
PubChem CID9251563
Molecular FormulaC17H24N3O2S+
Molecular Weight334.47 g/mol
Exact Mass334.16
IUPAC NameN,N-diethyl-6-[(2-methylphenyl)methylamino]pyridin-1-ium-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NCc2ccccc2C)[nH+]c1
InChIInChI=1S/C17H23N3O2S/c1-4-20(5-2)23(21,22)16-10-11-17(19-13-16)18-12-15-9-7-6-8-14(15)3/h6-11,13H,4-5,12H2,1-3H3,(H,18,19)/p+1
InChIKeyUYJMPBAYITWBLQ-UHFFFAOYSA-O
XLogP2.45
TPSA63.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9251559
(2-methylphenyl)methyl 4-(diethylsulfamoyl)benzoate
CID 7784760
N,N-diethyl-4-sulfanylbenzenesulfonamide
CID 15027344
N,N-diethyl-6-[(2-methoxyphenyl)methyl-methylamino]pyridin-1-ium-3-sulfonamide
CID 8024412
N-[(2-chlorophenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9281567
3-amino-N-ethyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 43587315
[2-[[4-(diethylsulfamoyl)phenyl]methylamino]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
CID 8791173
N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 30868024
N-ethyl-N-[3-[(2-methylphenyl)methylamino]propyl]methanesulfonamide
CID 54903438
N,N-diethyl-3-[(2-nitrophenyl)methylamino]-4-(propylamino)benzenesulfonamide
CID 78825367
1-N,1-N,2-N,2-N-tetraethylbenzene-1,2-disulfonamide
CID 3900555
N-[4-(dipropylsulfamoyl)phenyl]-2-(2-methylphenyl)acetamide
CID 17109445

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-6-[(2-methylphenyl)methylamino]pyridin-1-ium-3-sulfonamide?
The IUPAC name of N,N-diethyl-6-[(2-methylphenyl)methylamino]pyridin-1-ium-3-sulfonamide (CID 9251563) is N,N-diethyl-6-[(2-methylphenyl)methylamino]pyridin-1-ium-3-sulfonamide.
What is the SMILES notation for N,N-diethyl-6-[(2-methylphenyl)methylamino]pyridin-1-ium-3-sulfonamide?
The canonical SMILES for N,N-diethyl-6-[(2-methylphenyl)methylamino]pyridin-1-ium-3-sulfonamide is CCN(CC)S(=O)(=O)c1ccc(NCc2ccccc2C)[nH+]c1.
What is the InChIKey of N,N-diethyl-6-[(2-methylphenyl)methylamino]pyridin-1-ium-3-sulfonamide?
The InChIKey is UYJMPBAYITWBLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N3O2S/c1-4-20(5-2)23(21,22)16-10-11-17(19-13-16)18-12-15-9-7-6-8-14(15)3/h6-11,13H,4-5,12H2,1-3H3,(H,18,19)/p+1.
What are the key properties of N,N-diethyl-6-[(2-methylphenyl)methylamino]pyridin-1-ium-3-sulfonamide?
N,N-diethyl-6-[(2-methylphenyl)methylamino]pyridin-1-ium-3-sulfonamide has a molecular weight of 334.47 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-6-[(2-methylphenyl)methylamino]pyridin-1-ium-3-sulfonamide is sourced from PubChem (CID 9251563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).