(2S)-1-but-3-enylsulfonyl-2-methylpiperazine

C9H18N2O2S — CID 99602422

IUPAC(2S)-1-but-3-enylsulfonyl-2-methylpiperazine
SMILESC=CCCS(=O)(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C9H18N2O2S/c1-3-4-7-14(12,13)11-6-5-10-8-9(11)2/h3,9-10H,1,4-8H2,2H3/t9-/m0/s1
InChIKeyCDKMHRWFHMCXKO-VIFPVBQESA-N
MW218.32 g/mol
LogP0.19
Rot. Bonds4

About (2S)-1-but-3-enylsulfonyl-2-methylpiperazine

(2S)-1-but-3-enylsulfonyl-2-methylpiperazine (PubChem CID 99602422) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is (2S)-1-but-3-enylsulfonyl-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-1-but-3-enylsulfonyl-2-methylpiperazine
PubChem CID99602422
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name(2S)-1-but-3-enylsulfonyl-2-methylpiperazine
SMILESC=CCCS(=O)(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C9H18N2O2S/c1-3-4-7-14(12,13)11-6-5-10-8-9(11)2/h3,9-10H,1,4-8H2,2H3/t9-/m0/s1
InChIKeyCDKMHRWFHMCXKO-VIFPVBQESA-N
XLogP0.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methyl-1-prop-2-enylsulfonylpiperazine
CID 82755088
1-(3,3-dimethylbutylsulfonyl)-2-methylpiperazine
CID 103828936
methyl 3-[(2S)-2-methylpiperazin-1-yl]sulfonylpropanoate
CID 82755874
2-methyl-1-(methylsulfonylmethylsulfonyl)piperazine
CID 82842565
1-(2-ethoxyethylsulfonyl)-2-methylpiperazine;hydrochloride
CID 119969815
1-but-3-enylsulfonyl-2-(4-ethylphenyl)piperazine;hydrochloride
CID 120765493
1-butylsulfonyl-2-methyl-1,4-diazepane
CID 82243284
2-methyl-1-(2-methylbutylsulfonyl)piperazine
CID 119970041
(2R)-1-(cyclohexylmethylsulfonyl)-2-methylpiperazine;hydrochloride
CID 120717011
N,N-bis(2-methoxyethyl)-2-methylpiperazine-1-sulfonamide
CID 119970143
2-methyl-1-pyrrolidin-1-ylsulfonylpiperazine;hydrochloride
CID 119969723
(3aR,6aS)-5-but-3-enylsulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120665265

Frequently Asked Questions

What is the IUPAC name of (2S)-1-but-3-enylsulfonyl-2-methylpiperazine?
The IUPAC name of (2S)-1-but-3-enylsulfonyl-2-methylpiperazine (CID 99602422) is (2S)-1-but-3-enylsulfonyl-2-methylpiperazine.
What is the SMILES notation for (2S)-1-but-3-enylsulfonyl-2-methylpiperazine?
The canonical SMILES for (2S)-1-but-3-enylsulfonyl-2-methylpiperazine is C=CCCS(=O)(=O)N1CCNC[C@@H]1C.
What is the InChIKey of (2S)-1-but-3-enylsulfonyl-2-methylpiperazine?
The InChIKey is CDKMHRWFHMCXKO-VIFPVBQESA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-3-4-7-14(12,13)11-6-5-10-8-9(11)2/h3,9-10H,1,4-8H2,2H3/t9-/m0/s1.
What are the key properties of (2S)-1-but-3-enylsulfonyl-2-methylpiperazine?
(2S)-1-but-3-enylsulfonyl-2-methylpiperazine has a molecular weight of 218.32 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-but-3-enylsulfonyl-2-methylpiperazine is sourced from PubChem (CID 99602422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).