ethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine

C21H37N3O2S — CID 170639106

IUPACethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine
SMILESCC.CC(C)S(=O)(=O)c1cccc(N2CCC(CN3CCNCC3)CC2)c1
InChIInChI=1S/C19H31N3O2S.C2H6/c1-16(2)25(23,24)19-5-3-4-18(14-19)22-10-6-17(7-11-22)15-21-12-8-20-9-13-21;1-2/h3-5,14,16-17,20H,6-13,15H2,1-2H3;1-2H3
InChIKeyYESSZVPGHZMWFT-UHFFFAOYSA-N
MW395.61 g/mol
LogP3.02
Rot. Bonds5

About ethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine

ethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine (PubChem CID 170639106) has the molecular formula C21H37N3O2S and a molecular weight of 395.61 g/mol. Its IUPAC name is ethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine.

Molecular Properties

Compound Nameethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine
PubChem CID170639106
Molecular FormulaC21H37N3O2S
Molecular Weight395.61 g/mol
Exact Mass395.26
IUPAC Nameethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine
SMILESCC.CC(C)S(=O)(=O)c1cccc(N2CCC(CN3CCNCC3)CC2)c1
InChIInChI=1S/C19H31N3O2S.C2H6/c1-16(2)25(23,24)19-5-3-4-18(14-19)22-10-6-17(7-11-22)15-21-12-8-20-9-13-21;1-2/h3-5,14,16-17,20H,6-13,15H2,1-2H3;1-2H3
InChIKeyYESSZVPGHZMWFT-UHFFFAOYSA-N
XLogP3.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.61
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-propan-2-yl-8-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octane
CID 178004352
1-(3-propan-2-ylsulfonylphenyl)pyrrolidine
CID 168514777
1-[[1-(4-methylphenyl)piperidin-4-yl]methyl]piperazine
CID 171070054
ethane;1-[(1-phenylpiperidin-4-yl)methyl]-4-(piperidin-4-ylmethyl)piperazine;propane
CID 171069899
ethane;2-(hydroxymethyl)-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 177052019
N-[2-[3-(1,4-diazepan-1-yl)phenyl]sulfonylpropyl]aniline
CID 70018254
ethane;methane;3-[4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidin-1-yl]benzenesulfinate
CID 178004799
3-piperazin-1-ylbenzenesulfonyl fluoride;hydrochloride
CID 166000810
3-[4-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]piperazin-1-yl]-N,N-dimethylaniline
CID 58765512
1-[[1-(5-piperidin-1-yl-3-pyridinyl)piperidin-4-yl]methyl]piperazine
CID 177134591
1-[2-(1-phenylpiperidin-4-yl)ethyl]piperazine
CID 171069708
1-(cyclopropylmethyl)-4-(3-methylphenyl)sulfonylpiperazine
CID 110708713

Frequently Asked Questions

What is the IUPAC name of ethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine?
The IUPAC name of ethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine (CID 170639106) is ethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine.
What is the SMILES notation for ethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine?
The canonical SMILES for ethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine is CC.CC(C)S(=O)(=O)c1cccc(N2CCC(CN3CCNCC3)CC2)c1.
What is the InChIKey of ethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine?
The InChIKey is YESSZVPGHZMWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S.C2H6/c1-16(2)25(23,24)19-5-3-4-18(14-19)22-10-6-17(7-11-22)15-21-12-8-20-9-13-21;1-2/h3-5,14,16-17,20H,6-13,15H2,1-2H3;1-2H3.
What are the key properties of ethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine?
ethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine has a molecular weight of 395.61 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[[1-(3-propan-2-ylsulfonylphenyl)piperidin-4-yl]methyl]piperazine is sourced from PubChem (CID 170639106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).