2-[(2-hydroxy-3-methoxypropyl)-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C12H25N3O5S — CID 62016338

IUPAC2-[(2-hydroxy-3-methoxypropyl)-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCOCC(O)CN(C)CC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H25N3O5S/c1-13(8-11(16)10-20-2)9-12(17)14-4-6-15(7-5-14)21(3,18)19/h11,16H,4-10H2,1-3H3
InChIKeyBWQMELPHHMWLAC-UHFFFAOYSA-N
MW323.42 g/mol
LogP-1.97
Rot. Bonds7

About 2-[(2-hydroxy-3-methoxypropyl)-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-[(2-hydroxy-3-methoxypropyl)-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 62016338) has the molecular formula C12H25N3O5S and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-methoxypropyl)-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2-hydroxy-3-methoxypropyl)-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID62016338
Molecular FormulaC12H25N3O5S
Molecular Weight323.42 g/mol
Exact Mass323.15
IUPAC Name2-[(2-hydroxy-3-methoxypropyl)-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCOCC(O)CN(C)CC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H25N3O5S/c1-13(8-11(16)10-20-2)9-12(17)14-4-6-15(7-5-14)21(3,18)19/h11,16H,4-10H2,1-3H3
InChIKeyBWQMELPHHMWLAC-UHFFFAOYSA-N
XLogP-1.97
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 5-1.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-hydroxy-3-methoxypropyl)-methylamino]-1-morpholin-4-ylethanone
CID 62013792
1-(3,5-dimethylpiperidin-1-yl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethanone
CID 62013810
2-[methyl-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]amino]acetic acid
CID 43442487
3-methoxy-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 108569718
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]ethanone
CID 62015561
1-[(2-hydroxy-3-methoxypropyl)-methylamino]pentan-2-one
CID 62041400
1-(azepan-1-yl)-2-[2-hydroxypropyl(methyl)amino]ethanone
CID 62332976
N-cyclopropyl-2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetamide
CID 62015546
2-[methyl-(4-methylsulfonylpiperazine-1-carbonyl)amino]acetic acid
CID 62993110
N-(cyclopropylmethyl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetamide
CID 62016128
2-[[2-hydroxy-3-(2-methoxyethoxy)propyl]-methylamino]acetic acid
CID 106991340
3-(aminomethyl)-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one
CID 81075469

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-methoxypropyl)-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2-hydroxy-3-methoxypropyl)-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 62016338) is 2-[(2-hydroxy-3-methoxypropyl)-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2-hydroxy-3-methoxypropyl)-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2-hydroxy-3-methoxypropyl)-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is COCC(O)CN(C)CC(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[(2-hydroxy-3-methoxypropyl)-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is BWQMELPHHMWLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O5S/c1-13(8-11(16)10-20-2)9-12(17)14-4-6-15(7-5-14)21(3,18)19/h11,16H,4-10H2,1-3H3.
What are the key properties of 2-[(2-hydroxy-3-methoxypropyl)-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-[(2-hydroxy-3-methoxypropyl)-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 323.42 g/mol, XLogP of -1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-methoxypropyl)-methylamino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 62016338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).