(2S)-1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide

C20H31N4O4S+ — CID 8694220

IUPAC(2S)-1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](CC(=O)N3CCCC[C@H]3C(N)=O)CC2)c1
InChIInChI=1S/C20H30N4O4S/c1-15-6-7-16(2)18(13-15)29(27,28)23-11-9-22(10-12-23)14-19(25)24-8-4-3-5-17(24)20(21)26/h6-7,13,17H,3-5,8-12,14H2,1-2H3,(H2,21,26)/p+1/t17-/m0/s1
InChIKeyKGYHSFJEICWDDM-KRWDZBQOSA-O
MW423.56 g/mol
LogP-0.94
Rot. Bonds5

About (2S)-1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide

(2S)-1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide (PubChem CID 8694220) has the molecular formula C20H31N4O4S+ and a molecular weight of 423.56 g/mol. Its IUPAC name is (2S)-1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide
PubChem CID8694220
Molecular FormulaC20H31N4O4S+
Molecular Weight423.56 g/mol
Exact Mass423.21
IUPAC Name(2S)-1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](CC(=O)N3CCCC[C@H]3C(N)=O)CC2)c1
InChIInChI=1S/C20H30N4O4S/c1-15-6-7-16(2)18(13-15)29(27,28)23-11-9-22(10-12-23)14-19(25)24-8-4-3-5-17(24)20(21)26/h6-7,13,17H,3-5,8-12,14H2,1-2H3,(H2,21,26)/p+1/t17-/m0/s1
InChIKeyKGYHSFJEICWDDM-KRWDZBQOSA-O
XLogP-0.94
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide
CID 8690165
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8744611
1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-2-carboxamide
CID 84840649
methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate
CID 8694150
1-(2,3-dihydroindol-1-yl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8744540
(2S)-1-[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]piperidine-2-carboxamide
CID 8597114
cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226
[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 9202129
(2R)-1-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperidine-2-carboxamide
CID 8809563
(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 40516561
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 8744691
1-(2,5-dimethylphenyl)sulfonyl-N-ethylpiperidine-4-carboxamide
CID 27234823

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide (CID 8694220) is (2S)-1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide is Cc1ccc(C)c(S(=O)(=O)N2CC[NH+](CC(=O)N3CCCC[C@H]3C(N)=O)CC2)c1.
What is the InChIKey of (2S)-1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide?
The InChIKey is KGYHSFJEICWDDM-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H30N4O4S/c1-15-6-7-16(2)18(13-15)29(27,28)23-11-9-22(10-12-23)14-19(25)24-8-4-3-5-17(24)20(21)26/h6-7,13,17H,3-5,8-12,14H2,1-2H3,(H2,21,26)/p+1/t17-/m0/s1.
What are the key properties of (2S)-1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide?
(2S)-1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide has a molecular weight of 423.56 g/mol, XLogP of -0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide is sourced from PubChem (CID 8694220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).