3-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide

C14H31N3O3S — CID 95347534

IUPAC3-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESCCOCCN1CCN(CCCS(=O)(=O)N(C)C)C[C@@H]1C
InChIInChI=1S/C14H31N3O3S/c1-5-20-11-10-17-9-8-16(13-14(17)2)7-6-12-21(18,19)15(3)4/h14H,5-13H2,1-4H3/t14-/m0/s1
InChIKeyQQFJLWGKNKUBNW-AWEZNQCLSA-N
MW321.49 g/mol
LogP0.31
Rot. Bonds9

About 3-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide

3-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide (PubChem CID 95347534) has the molecular formula C14H31N3O3S and a molecular weight of 321.49 g/mol. Its IUPAC name is 3-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide
PubChem CID95347534
Molecular FormulaC14H31N3O3S
Molecular Weight321.49 g/mol
Exact Mass321.21
IUPAC Name3-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESCCOCCN1CCN(CCCS(=O)(=O)N(C)C)C[C@@H]1C
InChIInChI=1S/C14H31N3O3S/c1-5-20-11-10-17-9-8-16(13-14(17)2)7-6-12-21(18,19)15(3)4/h14H,5-13H2,1-4H3/t14-/m0/s1
InChIKeyQQFJLWGKNKUBNW-AWEZNQCLSA-N
XLogP0.31
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(3R)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]propyl]pyrrolidin-2-one
CID 124736823
(2R)-4-(cyclopentylmethyl)-1-(2-ethoxyethyl)-2-methylpiperazine
CID 124778699
3-[2-[(3R)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]ethyl]imidazolidine-2,4-dione
CID 124780397
(2R)-1-(2-ethoxyethyl)-2-methyl-4-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]piperazine
CID 124826688
(2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-methylsulfonylethyl)piperazine
CID 95317636
(2R)-1-(2-ethoxyethyl)-4-[2-(4-methoxyphenyl)ethyl]-2-methylpiperazine
CID 124737287
(2S)-1-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 100842222
3-ethoxy-N-[2-(4-ethyl-3-methylpiperazin-1-yl)ethyl]propan-1-amine
CID 63619832
(2R)-1-(2-ethoxyethyl)-2-methyl-4-[2-(3-methylphenoxy)ethyl]piperazine
CID 124780364
1-(2-ethoxyethyl)-2-methylpyrrolidine
CID 175912703
(1R)-2-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-1-(4-propan-2-ylphenyl)ethanol
CID 95978212
(2R)-1-(azepan-1-yl)-2-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]propan-1-one
CID 98761380

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide (CID 95347534) is 3-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide is CCOCCN1CCN(CCCS(=O)(=O)N(C)C)C[C@@H]1C.
What is the InChIKey of 3-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is QQFJLWGKNKUBNW-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H31N3O3S/c1-5-20-11-10-17-9-8-16(13-14(17)2)7-6-12-21(18,19)15(3)4/h14H,5-13H2,1-4H3/t14-/m0/s1.
What are the key properties of 3-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
3-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 321.49 g/mol, XLogP of 0.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 95347534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).