3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride

C17H28ClN3O3S — CID 120980681

IUPAC3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)CCC(=O)N1CCNCC1.Cl
InChIInChI=1S/C17H27N3O3S.ClH/c1-14(15-4-6-16(7-5-15)24(3,22)23)19(2)11-8-17(21)20-12-9-18-10-13-20;/h4-7,14,18H,8-13H2,1-3H3;1H
InChIKeyBFFIPLZXPVNAAE-UHFFFAOYSA-N
MW389.95 g/mol
LogP1.33
Rot. Bonds6

About 3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride

3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride (PubChem CID 120980681) has the molecular formula C17H28ClN3O3S and a molecular weight of 389.95 g/mol. Its IUPAC name is 3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
PubChem CID120980681
Molecular FormulaC17H28ClN3O3S
Molecular Weight389.95 g/mol
Exact Mass389.15
IUPAC Name3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)CCC(=O)N1CCNCC1.Cl
InChIInChI=1S/C17H27N3O3S.ClH/c1-14(15-4-6-16(7-5-15)24(3,22)23)19(2)11-8-17(21)20-12-9-18-10-13-20;/h4-7,14,18H,8-13H2,1-3H3;1H
InChIKeyBFFIPLZXPVNAAE-UHFFFAOYSA-N
XLogP1.33
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.95
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[methyl(1-phenylethyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980467
2-[1-(4-chlorophenyl)ethyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915495
3-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one
CID 120981095
3-[3-(4-chlorophenyl)butan-2-yl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120982027
3-[1-(2-fluorophenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 62977945
3-[methyl(3-methylbutan-2-yl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980944
2-[methyl(1-phenylethyl)amino]-1-piperazin-1-ylethanone
CID 61018802
2-[1-(4-ethylphenyl)ethyl-methylamino]-1-piperazin-1-ylethanone
CID 61017886
3-[1-(2,4-dimethylphenyl)ethyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 120980796
4-[1-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]ethyl]benzonitrile
CID 61018016
(4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403609
3-[benzyl(propan-2-yl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980299

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride (CID 120980681) is 3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride is CC(c1ccc(S(C)(=O)=O)cc1)N(C)CCC(=O)N1CCNCC1.Cl.
What is the InChIKey of 3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride?
The InChIKey is BFFIPLZXPVNAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S.ClH/c1-14(15-4-6-16(7-5-15)24(3,22)23)19(2)11-8-17(21)20-12-9-18-10-13-20;/h4-7,14,18H,8-13H2,1-3H3;1H.
What are the key properties of 3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride?
3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride has a molecular weight of 389.95 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 120980681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).