[3-(1-aminoethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone;hydrochloride

C17H27ClN2O3S — CID 119595549

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone;hydrochloride
SMILESCCCS(=O)(=O)c1ccccc1C(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C17H26N2O3S.ClH/c1-3-11-23(21,22)16-9-5-4-8-15(16)17(20)19-10-6-7-14(12-19)13(2)18;/h4-5,8-9,13-14H,3,6-7,10-12,18H2,1-2H3;1H
InChIKeyIBANUQSDXUCFGA-UHFFFAOYSA-N
MW374.93 g/mol
LogP2.49
Rot. Bonds5

About [3-(1-aminoethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone;hydrochloride (PubChem CID 119595549) has the molecular formula C17H27ClN2O3S and a molecular weight of 374.93 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone;hydrochloride
PubChem CID119595549
Molecular FormulaC17H27ClN2O3S
Molecular Weight374.93 g/mol
Exact Mass374.14
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone;hydrochloride
SMILESCCCS(=O)(=O)c1ccccc1C(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C17H26N2O3S.ClH/c1-3-11-23(21,22)16-9-5-4-8-15(16)17(20)19-10-6-7-14(12-19)13(2)18;/h4-5,8-9,13-14H,3,6-7,10-12,18H2,1-2H3;1H
InChIKeyIBANUQSDXUCFGA-UHFFFAOYSA-N
XLogP2.49
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.93
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-1-(2-propylsulfonylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119481442
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-phenylmethanone;hydrochloride
CID 119592633
1-[1-(2-propylsulfonylphenyl)piperidin-3-yl]ethanamine
CID 63852987
[1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 86982540
[3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119595456
[4-(aminomethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 119423695
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(2-benzylphenyl)methanone
CID 125135374
[3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyethoxy)phenyl]methanone;hydrochloride
CID 119596410
[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 124613094
[3-(1-aminoethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830655
2-[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 119593229
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone
CID 125146165

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone;hydrochloride (CID 119595549) is [3-(1-aminoethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone;hydrochloride is CCCS(=O)(=O)c1ccccc1C(=O)N1CCCC(C(C)N)C1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone;hydrochloride?
The InChIKey is IBANUQSDXUCFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S.ClH/c1-3-11-23(21,22)16-9-5-4-8-15(16)17(20)19-10-6-7-14(12-19)13(2)18;/h4-5,8-9,13-14H,3,6-7,10-12,18H2,1-2H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone;hydrochloride has a molecular weight of 374.93 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone;hydrochloride is sourced from PubChem (CID 119595549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).