2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C19H30N3O4S+ — CID 8691035

IUPAC2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NC[C@@H]3CCCO3)CC2)cc1C
InChIInChI=1S/C19H29N3O4S/c1-15-5-6-18(12-16(15)2)27(24,25)22-9-7-21(8-10-22)14-19(23)20-13-17-4-3-11-26-17/h5-6,12,17H,3-4,7-11,13-14H2,1-2H3,(H,20,23)/p+1/t17-/m0/s1
InChIKeyHNHYVJSBTXAVFY-KRWDZBQOSA-O
MW396.53 g/mol
LogP-0.51
Rot. Bonds6

About 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 8691035) has the molecular formula C19H30N3O4S+ and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID8691035
Molecular FormulaC19H30N3O4S+
Molecular Weight396.53 g/mol
Exact Mass396.20
IUPAC Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NC[C@@H]3CCCO3)CC2)cc1C
InChIInChI=1S/C19H29N3O4S/c1-15-5-6-18(12-16(15)2)27(24,25)22-9-7-21(8-10-22)14-19(23)20-13-17-4-3-11-26-17/h5-6,12,17H,3-4,7-11,13-14H2,1-2H3,(H,20,23)/p+1/t17-/m0/s1
InChIKeyHNHYVJSBTXAVFY-KRWDZBQOSA-O
XLogP-0.51
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide with MolForge

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Related Compounds

2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8692224
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8599738
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 42902263
4-(3,4-dimethylphenyl)sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 8745945
5-(azepan-1-ylsulfonyl)-2-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 43882539
4-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7436349
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(oxolan-2-ylmethylamino)ethanone;hydrochloride
CID 119678927
2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7425655
2-methyl-5-morpholin-4-ylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7379557
2-methyl-5-morpholin-4-ylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 2994738
1-(3,4-dimethylphenyl)sulfonyl-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]piperidine-4-carboxamide
CID 26008321
4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 7964739

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 8691035) is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is Cc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)NC[C@@H]3CCCO3)CC2)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is HNHYVJSBTXAVFY-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H29N3O4S/c1-15-5-6-18(12-16(15)2)27(24,25)22-9-7-21(8-10-22)14-19(23)20-13-17-4-3-11-26-17/h5-6,12,17H,3-4,7-11,13-14H2,1-2H3,(H,20,23)/p+1/t17-/m0/s1.
What are the key properties of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 396.53 g/mol, XLogP of -0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 8691035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).