ethynyl 4-methylsulfonylpiperazine-1-sulfonate

C7H12N2O5S2 — CID 170994653

IUPACethynyl 4-methylsulfonylpiperazine-1-sulfonate
SMILESC#COS(=O)(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C7H12N2O5S2/c1-3-14-16(12,13)9-6-4-8(5-7-9)15(2,10)11/h1H,4-7H2,2H3
InChIKeyLRUZHKKXTHANJL-UHFFFAOYSA-N
MW268.32 g/mol
LogP-1.58
Rot. Bonds3

About ethynyl 4-methylsulfonylpiperazine-1-sulfonate

ethynyl 4-methylsulfonylpiperazine-1-sulfonate (PubChem CID 170994653) has the molecular formula C7H12N2O5S2 and a molecular weight of 268.32 g/mol. Its IUPAC name is ethynyl 4-methylsulfonylpiperazine-1-sulfonate.

Molecular Properties

Compound Nameethynyl 4-methylsulfonylpiperazine-1-sulfonate
PubChem CID170994653
Molecular FormulaC7H12N2O5S2
Molecular Weight268.32 g/mol
Exact Mass268.02
IUPAC Nameethynyl 4-methylsulfonylpiperazine-1-sulfonate
SMILESC#COS(=O)(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C7H12N2O5S2/c1-3-14-16(12,13)9-6-4-8(5-7-9)15(2,10)11/h1H,4-7H2,2H3
InChIKeyLRUZHKKXTHANJL-UHFFFAOYSA-N
XLogP-1.58
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-1.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 234936
CID 234936
CID 158269768
CID 158269768
CID 40123183
CID 40123183
CID 62993430
CID 62993430
CID 89903555
CID 89903555
CID 130440323
CID 130440323
CID 138603718
CID 138603718
CID 146388974
CID 146388974
CID 147859464
CID 147859464
CID 152930802
CID 152930802
CID 47164938
CID 47164938
CID 60728221
CID 60728221

Frequently Asked Questions

What is the IUPAC name of ethynyl 4-methylsulfonylpiperazine-1-sulfonate?
The IUPAC name of ethynyl 4-methylsulfonylpiperazine-1-sulfonate (CID 170994653) is ethynyl 4-methylsulfonylpiperazine-1-sulfonate.
What is the SMILES notation for ethynyl 4-methylsulfonylpiperazine-1-sulfonate?
The canonical SMILES for ethynyl 4-methylsulfonylpiperazine-1-sulfonate is C#COS(=O)(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of ethynyl 4-methylsulfonylpiperazine-1-sulfonate?
The InChIKey is LRUZHKKXTHANJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O5S2/c1-3-14-16(12,13)9-6-4-8(5-7-9)15(2,10)11/h1H,4-7H2,2H3.
What are the key properties of ethynyl 4-methylsulfonylpiperazine-1-sulfonate?
ethynyl 4-methylsulfonylpiperazine-1-sulfonate has a molecular weight of 268.32 g/mol, XLogP of -1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl 4-methylsulfonylpiperazine-1-sulfonate is sourced from PubChem (CID 170994653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).