N-[4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide

C15H21N4O3S+ — CID 4122064

IUPACN-[4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](CCC#N)CC2)cc1
InChIInChI=1S/C15H20N4O3S/c1-13(20)17-14-3-5-15(6-4-14)23(21,22)19-11-9-18(10-12-19)8-2-7-16/h3-6H,2,8-12H2,1H3,(H,17,20)/p+1
InChIKeyXDMZOYCQHFMJMC-UHFFFAOYSA-O
MW337.43 g/mol
LogP-0.55
Rot. Bonds5

About N-[4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide

N-[4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide (PubChem CID 4122064) has the molecular formula C15H21N4O3S+ and a molecular weight of 337.43 g/mol. Its IUPAC name is N-[4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
PubChem CID4122064
Molecular FormulaC15H21N4O3S+
Molecular Weight337.43 g/mol
Exact Mass337.13
IUPAC NameN-[4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](CCC#N)CC2)cc1
InChIInChI=1S/C15H20N4O3S/c1-13(20)17-14-3-5-15(6-4-14)23(21,22)19-11-9-18(10-12-19)8-2-7-16/h3-6H,2,8-12H2,1H3,(H,17,20)/p+1
InChIKeyXDMZOYCQHFMJMC-UHFFFAOYSA-O
XLogP-0.55
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3675075
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8743627
N-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 7028954
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 4755957
2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylacetamide
CID 7205951
4-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]butanenitrile
CID 8686412
N-[4-[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 7334225
N-(4-acetamidophenyl)-4-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide
CID 6970253
N-[4-[4-(4-fluorophenyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 4150837
N-[4-[4-(methylamino)piperidin-1-yl]sulfonylphenyl]acetamide
CID 60819644

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide (CID 4122064) is N-[4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](CCC#N)CC2)cc1.
What is the InChIKey of N-[4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide?
The InChIKey is XDMZOYCQHFMJMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N4O3S/c1-13(20)17-14-3-5-15(6-4-14)23(21,22)19-11-9-18(10-12-19)8-2-7-16/h3-6H,2,8-12H2,1H3,(H,17,20)/p+1.
What are the key properties of N-[4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide?
N-[4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide has a molecular weight of 337.43 g/mol, XLogP of -0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 4122064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).