6-[4-(2-chlorophenyl)piperazin-1-yl]-N,N-diethylpyridin-1-ium-3-sulfonamide

C19H26ClN4O2S+ — CID 9281715

IUPAC6-[4-(2-chlorophenyl)piperazin-1-yl]-N,N-diethylpyridin-1-ium-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(c3ccccc3Cl)CC2)[nH+]c1
InChIInChI=1S/C19H25ClN4O2S/c1-3-24(4-2)27(25,26)16-9-10-19(21-15-16)23-13-11-22(12-14-23)18-8-6-5-7-17(18)20/h5-10,15H,3-4,11-14H2,1-2H3/p+1
InChIKeyYVYMQQUMJLVKTR-UHFFFAOYSA-O
MW409.96 g/mol
LogP2.51
Rot. Bonds6

About 6-[4-(2-chlorophenyl)piperazin-1-yl]-N,N-diethylpyridin-1-ium-3-sulfonamide

6-[4-(2-chlorophenyl)piperazin-1-yl]-N,N-diethylpyridin-1-ium-3-sulfonamide (PubChem CID 9281715) has the molecular formula C19H26ClN4O2S+ and a molecular weight of 409.96 g/mol. Its IUPAC name is 6-[4-(2-chlorophenyl)piperazin-1-yl]-N,N-diethylpyridin-1-ium-3-sulfonamide.

Molecular Properties

Compound Name6-[4-(2-chlorophenyl)piperazin-1-yl]-N,N-diethylpyridin-1-ium-3-sulfonamide
PubChem CID9281715
Molecular FormulaC19H26ClN4O2S+
Molecular Weight409.96 g/mol
Exact Mass409.15
IUPAC Name6-[4-(2-chlorophenyl)piperazin-1-yl]-N,N-diethylpyridin-1-ium-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(c3ccccc3Cl)CC2)[nH+]c1
InChIInChI=1S/C19H25ClN4O2S/c1-3-24(4-2)27(25,26)16-9-10-19(21-15-16)23-13-11-22(12-14-23)18-8-6-5-7-17(18)20/h5-10,15H,3-4,11-14H2,1-2H3/p+1
InChIKeyYVYMQQUMJLVKTR-UHFFFAOYSA-O
XLogP2.51
TPSA58.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-6-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-1-ium-3-sulfonamide
CID 9186578
N,N-diethyl-6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-sulfonamide
CID 7044022
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
2-[4-(5-piperidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-yl]phenol
CID 9282203
N-ethyl-6-(4-ethylpiperazin-4-ium-1-yl)-N-phenylpyridin-1-ium-3-sulfonamide
CID 9211443
2,6-dichloro-N,N-diethylbenzenesulfonamide
CID 3331535
N,N-diethyl-6-[4-(2-fluorophenyl)piperazin-1-yl]pyridine-3-sulfonamide
CID 4877422
4-chloro-N,N-diethyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 78774378
N,N-diethyl-3-(4-phenylpiperazine-1-carbonyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 29198849
1-methyl-4-(6-pyrrolidin-1-ylpyridin-1-ium-3-yl)sulfonylpiperazin-1-ium
CID 2450884
N-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]naphthalene-2-sulfonamide
CID 4826340

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-chlorophenyl)piperazin-1-yl]-N,N-diethylpyridin-1-ium-3-sulfonamide?
The IUPAC name of 6-[4-(2-chlorophenyl)piperazin-1-yl]-N,N-diethylpyridin-1-ium-3-sulfonamide (CID 9281715) is 6-[4-(2-chlorophenyl)piperazin-1-yl]-N,N-diethylpyridin-1-ium-3-sulfonamide.
What is the SMILES notation for 6-[4-(2-chlorophenyl)piperazin-1-yl]-N,N-diethylpyridin-1-ium-3-sulfonamide?
The canonical SMILES for 6-[4-(2-chlorophenyl)piperazin-1-yl]-N,N-diethylpyridin-1-ium-3-sulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2CCN(c3ccccc3Cl)CC2)[nH+]c1.
What is the InChIKey of 6-[4-(2-chlorophenyl)piperazin-1-yl]-N,N-diethylpyridin-1-ium-3-sulfonamide?
The InChIKey is YVYMQQUMJLVKTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H25ClN4O2S/c1-3-24(4-2)27(25,26)16-9-10-19(21-15-16)23-13-11-22(12-14-23)18-8-6-5-7-17(18)20/h5-10,15H,3-4,11-14H2,1-2H3/p+1.
What are the key properties of 6-[4-(2-chlorophenyl)piperazin-1-yl]-N,N-diethylpyridin-1-ium-3-sulfonamide?
6-[4-(2-chlorophenyl)piperazin-1-yl]-N,N-diethylpyridin-1-ium-3-sulfonamide has a molecular weight of 409.96 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-chlorophenyl)piperazin-1-yl]-N,N-diethylpyridin-1-ium-3-sulfonamide is sourced from PubChem (CID 9281715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).