2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride

C17H28Cl2N4O3S — CID 119451053

IUPAC2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CCNC3)CC2)cc1.Cl.Cl
InChIInChI=1S/C17H26N4O3S.2ClH/c1-14-2-4-16(5-3-14)25(23,24)21-10-8-20(9-11-21)13-17(22)19-15-6-7-18-12-15;;/h2-5,15,18H,6-13H2,1H3,(H,19,22);2*1H
InChIKeyBQFSKUWXMMRBNB-UHFFFAOYSA-N
MW439.41 g/mol
LogP0.62
Rot. Bonds5

About 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride

2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride (PubChem CID 119451053) has the molecular formula C17H28Cl2N4O3S and a molecular weight of 439.41 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride
PubChem CID119451053
Molecular FormulaC17H28Cl2N4O3S
Molecular Weight439.41 g/mol
Exact Mass438.13
IUPAC Name2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CCNC3)CC2)cc1.Cl.Cl
InChIInChI=1S/C17H26N4O3S.2ClH/c1-14-2-4-16(5-3-14)25(23,24)21-10-8-20(9-11-21)13-17(22)19-15-6-7-18-12-15;;/h2-5,15,18H,6-13H2,1H3,(H,19,22);2*1H
InChIKeyBQFSKUWXMMRBNB-UHFFFAOYSA-N
XLogP0.62
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyrrolidin-3-ylacetamide
CID 119451054
N-(4-ethylcyclohexyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 112822855
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119534976
N-cyclopropyl-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 6470268
N-[(1R,2S)-2-methylcyclohexyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8743015
N-cyclopropyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 17376128
N-(1-cyclopropylethyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 55411673
1-(4-methylphenyl)sulfonyl-N-piperidin-3-ylpiperidine-4-carboxamide
CID 119426293
N-pyrrolidin-3-yl-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119450219
N-cyclopentyl-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 31344259
N-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride
CID 119501378
N-piperidin-3-yl-2-(4-piperidin-1-ylsulfonylphenyl)acetamide;hydrochloride
CID 119425534

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride (CID 119451053) is 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC3CCNC3)CC2)cc1.Cl.Cl.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride?
The InChIKey is BQFSKUWXMMRBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S.2ClH/c1-14-2-4-16(5-3-14)25(23,24)21-10-8-20(9-11-21)13-17(22)19-15-6-7-18-12-15;;/h2-5,15,18H,6-13H2,1H3,(H,19,22);2*1H.
What are the key properties of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride?
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride has a molecular weight of 439.41 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyrrolidin-3-ylacetamide;dihydrochloride is sourced from PubChem (CID 119451053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).