2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide

C23H32N3O3S+ — CID 8744416

IUPAC2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](CC(=O)NC[C@@H](C)c3ccccc3)CC2)c1
InChIInChI=1S/C23H31N3O3S/c1-18-9-10-19(2)22(15-18)30(28,29)26-13-11-25(12-14-26)17-23(27)24-16-20(3)21-7-5-4-6-8-21/h4-10,15,20H,11-14,16-17H2,1-3H3,(H,24,27)/p+1/t20-/m1/s1
InChIKeyZJBVFKUQERCVAH-HXUWFJFHSA-O
MW430.59 g/mol
LogP1.11
Rot. Bonds7

About 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide

2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide (PubChem CID 8744416) has the molecular formula C23H32N3O3S+ and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
PubChem CID8744416
Molecular FormulaC23H32N3O3S+
Molecular Weight430.59 g/mol
Exact Mass430.22
IUPAC Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](CC(=O)NC[C@@H](C)c3ccccc3)CC2)c1
InChIInChI=1S/C23H31N3O3S/c1-18-9-10-19(2)22(15-18)30(28,29)26-13-11-25(12-14-26)17-23(27)24-16-20(3)21-7-5-4-6-8-21/h4-10,15,20H,11-14,16-17H2,1-3H3,(H,24,27)/p+1/t20-/m1/s1
InChIKeyZJBVFKUQERCVAH-HXUWFJFHSA-O
XLogP1.11
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2R)-2-phenylpropyl]acetamide
CID 8744425
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 8744691
methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate
CID 8694150
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8730833
tert-butyl-[3-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]propyl]azanium
CID 8694284
N-(4-chlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8744593
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(2R)-2-phenylpropyl]acetamide
CID 9223403
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8704079
N-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2088229
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8591644
(2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8512316
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2655699

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide (CID 8744416) is 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide is Cc1ccc(C)c(S(=O)(=O)N2CC[NH+](CC(=O)NC[C@@H](C)c3ccccc3)CC2)c1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
The InChIKey is ZJBVFKUQERCVAH-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H31N3O3S/c1-18-9-10-19(2)22(15-18)30(28,29)26-13-11-25(12-14-26)17-23(27)24-16-20(3)21-7-5-4-6-8-21/h4-10,15,20H,11-14,16-17H2,1-3H3,(H,24,27)/p+1/t20-/m1/s1.
What are the key properties of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide?
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide has a molecular weight of 430.59 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide is sourced from PubChem (CID 8744416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).