N,N-diethyl-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-3-sulfonamide

C20H29N4O3S+ — CID 9186578

IUPACN,N-diethyl-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(c3ccccc3OC)CC2)[nH+]c1
InChIInChI=1S/C20H28N4O3S/c1-4-24(5-2)28(25,26)17-10-11-20(21-16-17)23-14-12-22(13-15-23)18-8-6-7-9-19(18)27-3/h6-11,16H,4-5,12-15H2,1-3H3/p+1
InChIKeyJDOMAIBVMPTJBH-UHFFFAOYSA-O
MW405.54 g/mol
LogP1.87
Rot. Bonds7

About N,N-diethyl-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-3-sulfonamide

N,N-diethyl-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-3-sulfonamide (PubChem CID 9186578) has the molecular formula C20H29N4O3S+ and a molecular weight of 405.54 g/mol. Its IUPAC name is N,N-diethyl-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-3-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-3-sulfonamide
PubChem CID9186578
Molecular FormulaC20H29N4O3S+
Molecular Weight405.54 g/mol
Exact Mass405.20
IUPAC NameN,N-diethyl-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(c3ccccc3OC)CC2)[nH+]c1
InChIInChI=1S/C20H28N4O3S/c1-4-24(5-2)28(25,26)17-10-11-20(21-16-17)23-14-12-22(13-15-23)18-8-6-7-9-19(18)27-3/h6-11,16H,4-5,12-15H2,1-3H3/p+1
InChIKeyJDOMAIBVMPTJBH-UHFFFAOYSA-O
XLogP1.87
TPSA67.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(2-chlorophenyl)piperazin-1-yl]-N,N-diethylpyridin-1-ium-3-sulfonamide
CID 9281715
N,N-diethyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-sulfonamide
CID 7044022
N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxaline-6-sulfonamide
CID 50840508
N-ethyl-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 45372150
N,N-diethyl-6-[(2-methoxyphenyl)methyl-methylamino]pyridin-1-ium-3-sulfonamide
CID 8024412
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N,N-diethylpyridin-1-ium-3-sulfonamide
CID 7873205
N,N-diethyl-6-(3-oxopiperazin-1-yl)pyridin-1-ium-3-sulfonamide
CID 9113716
N,N-diethyl-4-methoxy-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
CID 46088432
N,N-diethyl-4-methoxy-3-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]benzenesulfonamide
CID 42691438
4-chloro-N-ethyl-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 4854354
1-(4-ethoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1098869
N-benzyl-4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 2925414

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-3-sulfonamide?
The IUPAC name of N,N-diethyl-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-3-sulfonamide (CID 9186578) is N,N-diethyl-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-3-sulfonamide.
What is the SMILES notation for N,N-diethyl-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-3-sulfonamide?
The canonical SMILES for N,N-diethyl-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-3-sulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2CCN(c3ccccc3OC)CC2)[nH+]c1.
What is the InChIKey of N,N-diethyl-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-3-sulfonamide?
The InChIKey is JDOMAIBVMPTJBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28N4O3S/c1-4-24(5-2)28(25,26)17-10-11-20(21-16-17)23-14-12-22(13-15-23)18-8-6-7-9-19(18)27-3/h6-11,16H,4-5,12-15H2,1-3H3/p+1.
What are the key properties of N,N-diethyl-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-3-sulfonamide?
N,N-diethyl-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-3-sulfonamide has a molecular weight of 405.54 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-3-sulfonamide is sourced from PubChem (CID 9186578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).