1-(1-methylpiperidin-4-yl)-4-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperazine;hydrochloride

C17H35ClN4O2S — CID 66755244

IUPAC1-(1-methylpiperidin-4-yl)-4-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperazine;hydrochloride
SMILESCN1CCC(N2CCN(S(=O)(=O)CCC[C@@H]3CCCN3)CC2)CC1.Cl
InChIInChI=1S/C17H34N4O2S.ClH/c1-19-9-6-17(7-10-19)20-11-13-21(14-12-20)24(22,23)15-3-5-16-4-2-8-18-16;/h16-18H,2-15H2,1H3;1H/t16-;/m0./s1
InChIKeyUMWSLXLMCQJEEW-NTISSMGPSA-N
MW395.01 g/mol
LogP0.98
Rot. Bonds6

About 1-(1-methylpiperidin-4-yl)-4-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperazine;hydrochloride

1-(1-methylpiperidin-4-yl)-4-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperazine;hydrochloride (PubChem CID 66755244) has the molecular formula C17H35ClN4O2S and a molecular weight of 395.01 g/mol. Its IUPAC name is 1-(1-methylpiperidin-4-yl)-4-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(1-methylpiperidin-4-yl)-4-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperazine;hydrochloride
PubChem CID66755244
Molecular FormulaC17H35ClN4O2S
Molecular Weight395.01 g/mol
Exact Mass394.22
IUPAC Name1-(1-methylpiperidin-4-yl)-4-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperazine;hydrochloride
SMILESCN1CCC(N2CCN(S(=O)(=O)CCC[C@@H]3CCCN3)CC2)CC1.Cl
InChIInChI=1S/C17H34N4O2S.ClH/c1-19-9-6-17(7-10-19)20-11-13-21(14-12-20)24(22,23)15-3-5-16-4-2-8-18-16;/h16-18H,2-15H2,1H3;1H/t16-;/m0./s1
InChIKeyUMWSLXLMCQJEEW-NTISSMGPSA-N
XLogP0.98
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.01
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Butyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
CID 51359857
2-Cyclohexyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
CID 51359914
1-(3-amino-1-cyclodecyl-5-fluoropiperidin-4-yl)-N,N-dimethylpiperidine-4-sulfonamide
CID 130280414
1-(3-amino-5-fluoro-2-hexylpiperidin-4-yl)-N,N-dimethylpiperidine-4-sulfonamide
CID 134321932
2-[1-(Piperidin-2-yl)ethyl]-1lambda6,2-thiazolidine-1,1-dione
CID 43523037
1-(1-methylpiperidin-4-yl)-4-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperazine
CID 59367722
1-(1-methylpiperidin-4-yl)-4-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperazine;trihydrochloride
CID 66754977
1-(1-Methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfonyl)piperazine;trihydrochloride
CID 66754978
1-(1-Methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfonyl)piperazine
CID 66754979
1-(1-Methylpiperidin-4-yl)-4-(3-pyrrolidin-2-ylpropylsulfonyl)piperazine;hydrochloride
CID 66755245
1-[3-(4-Methylpiperazin-1-yl)propylsulfonyl]piperidin-4-amine
CID 67404676
N-[(3R)-1-[2-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-3-yl]methanesulfonamide
CID 68633390

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-4-yl)-4-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperazine;hydrochloride?
The IUPAC name of 1-(1-methylpiperidin-4-yl)-4-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperazine;hydrochloride (CID 66755244) is 1-(1-methylpiperidin-4-yl)-4-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(1-methylpiperidin-4-yl)-4-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperazine;hydrochloride?
The canonical SMILES for 1-(1-methylpiperidin-4-yl)-4-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperazine;hydrochloride is CN1CCC(N2CCN(S(=O)(=O)CCC[C@@H]3CCCN3)CC2)CC1.Cl.
What is the InChIKey of 1-(1-methylpiperidin-4-yl)-4-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperazine;hydrochloride?
The InChIKey is UMWSLXLMCQJEEW-NTISSMGPSA-N. The full InChI is InChI=1S/C17H34N4O2S.ClH/c1-19-9-6-17(7-10-19)20-11-13-21(14-12-20)24(22,23)15-3-5-16-4-2-8-18-16;/h16-18H,2-15H2,1H3;1H/t16-;/m0./s1.
What are the key properties of 1-(1-methylpiperidin-4-yl)-4-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperazine;hydrochloride?
1-(1-methylpiperidin-4-yl)-4-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperazine;hydrochloride has a molecular weight of 395.01 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-4-yl)-4-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]piperazine;hydrochloride is sourced from PubChem (CID 66755244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).