N-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride

C18H31ClN2O2S — CID 119990196

IUPACN-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2ccc(C(C)CC)cc2)CC1.Cl
InChIInChI=1S/C18H30N2O2S.ClH/c1-4-15(3)17-6-8-18(9-7-17)23(21,22)20-12-10-16(11-13-20)14-19-5-2;/h6-9,15-16,19H,4-5,10-14H2,1-3H3;1H
InChIKeyNOVZVQQJYVJMMZ-UHFFFAOYSA-N
MW374.98 g/mol
LogP3.63
Rot. Bonds7

About N-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride

N-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride (PubChem CID 119990196) has the molecular formula C18H31ClN2O2S and a molecular weight of 374.98 g/mol. Its IUPAC name is N-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
PubChem CID119990196
Molecular FormulaC18H31ClN2O2S
Molecular Weight374.98 g/mol
Exact Mass374.18
IUPAC NameN-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(S(=O)(=O)c2ccc(C(C)CC)cc2)CC1.Cl
InChIInChI=1S/C18H30N2O2S.ClH/c1-4-15(3)17-6-8-18(9-7-17)23(21,22)20-12-10-16(11-13-20)14-19-5-2;/h6-9,15-16,19H,4-5,10-14H2,1-3H3;1H
InChIKeyNOVZVQQJYVJMMZ-UHFFFAOYSA-N
XLogP3.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.98
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963645
1-(4-butan-2-ylphenyl)sulfonylpyrrolidin-3-ol
CID 62917135
N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990721
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
1-(4-butan-2-ylphenyl)sulfonyl-N,N-diethylpiperidine-4-carboxamide
CID 86870457
N-[1-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide
CID 40952437
N-[[1-(3-chloro-4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120712006
N-[[1-(4-bromo-3-fluorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990644
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 7944162
N-[2-(ethylamino)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119505248
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide
CID 19684570
5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylisoindole-1,3-dione
CID 119990661

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The IUPAC name of N-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride (CID 119990196) is N-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride is CCNCC1CCN(S(=O)(=O)c2ccc(C(C)CC)cc2)CC1.Cl.
What is the InChIKey of N-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
The InChIKey is NOVZVQQJYVJMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2S.ClH/c1-4-15(3)17-6-8-18(9-7-17)23(21,22)20-12-10-16(11-13-20)14-19-5-2;/h6-9,15-16,19H,4-5,10-14H2,1-3H3;1H.
What are the key properties of N-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride?
N-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride has a molecular weight of 374.98 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 119990196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).