N-[(2-chlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C23H31ClN3O3S+ — CID 2500391

IUPACN-[(2-chlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](CC(=O)NCc3ccccc3Cl)CC2)c1C
InChIInChI=1S/C23H30ClN3O3S/c1-16-13-17(2)19(4)23(18(16)3)31(29,30)27-11-9-26(10-12-27)15-22(28)25-14-20-7-5-6-8-21(20)24/h5-8,13H,9-12,14-15H2,1-4H3,(H,25,28)/p+1
InChIKeyFPTYHKPPDGYOCC-UHFFFAOYSA-O
MW465.04 g/mol
LogP1.78
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-[(2-chlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 2500391) has the molecular formula C23H31ClN3O3S+ and a molecular weight of 465.04 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID2500391
Molecular FormulaC23H31ClN3O3S+
Molecular Weight465.04 g/mol
Exact Mass464.18
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](CC(=O)NCc3ccccc3Cl)CC2)c1C
InChIInChI=1S/C23H30ClN3O3S/c1-16-13-17(2)19(4)23(18(16)3)31(29,30)27-11-9-26(10-12-27)15-22(28)25-14-20-7-5-6-8-21(20)24/h5-8,13H,9-12,14-15H2,1-4H3,(H,25,28)/p+1
InChIKeyFPTYHKPPDGYOCC-UHFFFAOYSA-O
XLogP1.78
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.04
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-[[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 8688792
N-(3,5-dichlorophenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2698117
N-[(2-chlorophenyl)methyl]-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 39894799
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 9443868
ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931441
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 8528366
N-[(2-chlorophenyl)methyl]-N-methyl-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 27773885
N-[(2-chlorophenyl)methyl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 126394275
N-[(2R)-butan-2-yl]-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443858
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 9443872
N-methyl-N-[2-(methylamino)-2-oxoethyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8688752
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8692672

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 2500391) is N-[(2-chlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is Cc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](CC(=O)NCc3ccccc3Cl)CC2)c1C.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is FPTYHKPPDGYOCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30ClN3O3S/c1-16-13-17(2)19(4)23(18(16)3)31(29,30)27-11-9-26(10-12-27)15-22(28)25-14-20-7-5-6-8-21(20)24/h5-8,13H,9-12,14-15H2,1-4H3,(H,25,28)/p+1.
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 465.04 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2500391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).