2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide

C20H32N3O3S+ — CID 8599854

IUPAC2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C20H31N3O3S/c1-4-20(2,3)21-19(24)15-22-10-12-23(13-11-22)27(25,26)18-9-8-16-6-5-7-17(16)14-18/h8-9,14H,4-7,10-13,15H2,1-3H3,(H,21,24)/p+1
InChIKeyXGVINGHPPYNMKT-UHFFFAOYSA-O
MW394.56 g/mol
LogP0.37
Rot. Bonds6

About 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide

2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide (PubChem CID 8599854) has the molecular formula C20H32N3O3S+ and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide
PubChem CID8599854
Molecular FormulaC20H32N3O3S+
Molecular Weight394.56 g/mol
Exact Mass394.22
IUPAC Name2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C20H31N3O3S/c1-4-20(2,3)21-19(24)15-22-10-12-23(13-11-22)27(25,26)18-9-8-16-6-5-7-17(16)14-18/h8-9,14H,4-7,10-13,15H2,1-3H3,(H,21,24)/p+1
InChIKeyXGVINGHPPYNMKT-UHFFFAOYSA-O
XLogP0.37
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8789812
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-(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
N-tert-butyl-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide
CID 51175570
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8599736
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8599738
N-tert-butyl-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide
CID 8843443
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 8692768
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide
CID 8599792
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539
N-(3-ethylpent-1-yn-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8688659

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide (CID 8599854) is 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide?
The InChIKey is XGVINGHPPYNMKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H31N3O3S/c1-4-20(2,3)21-19(24)15-22-10-12-23(13-11-22)27(25,26)18-9-8-16-6-5-7-17(16)14-18/h8-9,14H,4-7,10-13,15H2,1-3H3,(H,21,24)/p+1.
What are the key properties of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide?
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 394.56 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 8599854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).