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

C20H30N3O4S+ — CID 8599738

IUPAC2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)NC[C@@H]1CCCO1
InChIInChI=1S/C20H29N3O4S/c24-20(21-14-18-5-2-12-27-18)15-22-8-10-23(11-9-22)28(25,26)19-7-6-16-3-1-4-17(16)13-19/h6-7,13,18H,1-5,8-12,14-15H2,(H,21,24)/p+1/t18-/m0/s1
InChIKeyKNUBVTBSSLYGLK-SFHVURJKSA-O
MW408.54 g/mol
LogP-0.64
Rot. Bonds6

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

2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 8599738) has the molecular formula C20H30N3O4S+ and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID8599738
Molecular FormulaC20H30N3O4S+
Molecular Weight408.54 g/mol
Exact Mass408.20
IUPAC Name2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)NC[C@@H]1CCCO1
InChIInChI=1S/C20H29N3O4S/c24-20(21-14-18-5-2-12-27-18)15-22-8-10-23(11-9-22)28(25,26)19-7-6-16-3-1-4-17(16)13-19/h6-7,13,18H,1-5,8-12,14-15H2,(H,21,24)/p+1/t18-/m0/s1
InChIKeyKNUBVTBSSLYGLK-SFHVURJKSA-O
XLogP-0.64
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8691035
2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8692224
2-(7-morpholin-4-ylsulfonyl-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 95090552
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 55606502
4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7436349
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-methylbutan-2-yl)acetamide
CID 8599854
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 9257896
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8596786
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9257998
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-5-thiomorpholin-4-ylsulfonylbenzamide
CID 92882534
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)acetamide
CID 9258007

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 8599738) is 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is O=C(C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)NC[C@@H]1CCCO1.
What is the InChIKey of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is KNUBVTBSSLYGLK-SFHVURJKSA-O. The full InChI is InChI=1S/C20H29N3O4S/c24-20(21-14-18-5-2-12-27-18)15-22-8-10-23(11-9-22)28(25,26)19-7-6-16-3-1-4-17(16)13-19/h6-7,13,18H,1-5,8-12,14-15H2,(H,21,24)/p+1/t18-/m0/s1.
What are the key properties of 2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 408.54 g/mol, XLogP of -0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 8599738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).