N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide

C21H34N3O3S+ — CID 8789812

IUPACN-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
SMILESCCCCCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C21H33N3O3S/c1-2-3-6-11-22-21(25)17-23-12-14-24(15-13-23)28(26,27)20-10-9-18-7-4-5-8-19(18)16-20/h9-10,16H,2-8,11-15,17H2,1H3,(H,22,25)/p+1
InChIKeyNNXRARLEICLZHR-UHFFFAOYSA-O
MW408.59 g/mol
LogP0.76
Rot. Bonds8

About N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide

N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8789812) has the molecular formula C21H34N3O3S+ and a molecular weight of 408.59 g/mol. Its IUPAC name is N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8789812
Molecular FormulaC21H34N3O3S+
Molecular Weight408.59 g/mol
Exact Mass408.23
IUPAC NameN-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
SMILESCCCCCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C21H33N3O3S/c1-2-3-6-11-22-21(25)17-23-12-14-24(15-13-23)28(26,27)20-10-9-18-7-4-5-8-19(18)16-20/h9-10,16H,2-8,11-15,17H2,1H3,(H,22,25)/p+1
InChIKeyNNXRARLEICLZHR-UHFFFAOYSA-O
XLogP0.76
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide
CID 8692174
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide
CID 8692754
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 8599854
N-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689381
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 9257896
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8599738
N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8691477
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)acetamide
CID 9258007
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9257998
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-pentylsulfonylpiperazine
CID 86937206
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
CID 8758149
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide
CID 8599792

Frequently Asked Questions

What is the IUPAC name of N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide (CID 8789812) is N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide is CCCCCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is NNXRARLEICLZHR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H33N3O3S/c1-2-3-6-11-22-21(25)17-23-12-14-24(15-13-23)28(26,27)20-10-9-18-7-4-5-8-19(18)16-20/h9-10,16H,2-8,11-15,17H2,1H3,(H,22,25)/p+1.
What are the key properties of N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide?
N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 408.59 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8789812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).