5-[4-(spiro[2.3]hexane-5-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid

C16H20N2O5S2 — CID 154742803

IUPAC5-[4-(spiro[2.3]hexane-5-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESO=C(O)c1csc(S(=O)(=O)N2CCN(C(=O)C3CC4(CC4)C3)CC2)c1
InChIInChI=1S/C16H20N2O5S2/c19-14(12-8-16(9-12)1-2-16)17-3-5-18(6-4-17)25(22,23)13-7-11(10-24-13)15(20)21/h7,10,12H,1-6,8-9H2,(H,20,21)
InChIKeyHFUPDIZBGZWYFZ-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.47
Rot. Bonds4

About 5-[4-(spiro[2.3]hexane-5-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid

5-[4-(spiro[2.3]hexane-5-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid (PubChem CID 154742803) has the molecular formula C16H20N2O5S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 5-[4-(spiro[2.3]hexane-5-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(spiro[2.3]hexane-5-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
PubChem CID154742803
Molecular FormulaC16H20N2O5S2
Molecular Weight384.48 g/mol
Exact Mass384.08
IUPAC Name5-[4-(spiro[2.3]hexane-5-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid
SMILESO=C(O)c1csc(S(=O)(=O)N2CCN(C(=O)C3CC4(CC4)C3)CC2)c1
InChIInChI=1S/C16H20N2O5S2/c19-14(12-8-16(9-12)1-2-16)17-3-5-18(6-4-17)25(22,23)13-7-11(10-24-13)15(20)21/h7,10,12H,1-6,8-9H2,(H,20,21)
InChIKeyHFUPDIZBGZWYFZ-UHFFFAOYSA-N
XLogP1.47
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(spiro[2.3]hexane-5-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The IUPAC name of 5-[4-(spiro[2.3]hexane-5-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid (CID 154742803) is 5-[4-(spiro[2.3]hexane-5-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid.
What is the SMILES notation for 5-[4-(spiro[2.3]hexane-5-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The canonical SMILES for 5-[4-(spiro[2.3]hexane-5-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid is O=C(O)c1csc(S(=O)(=O)N2CCN(C(=O)C3CC4(CC4)C3)CC2)c1.
What is the InChIKey of 5-[4-(spiro[2.3]hexane-5-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
The InChIKey is HFUPDIZBGZWYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S2/c19-14(12-8-16(9-12)1-2-16)17-3-5-18(6-4-17)25(22,23)13-7-11(10-24-13)15(20)21/h7,10,12H,1-6,8-9H2,(H,20,21).
What are the key properties of 5-[4-(spiro[2.3]hexane-5-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid?
5-[4-(spiro[2.3]hexane-5-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(spiro[2.3]hexane-5-carbonyl)piperazin-1-yl]sulfonylthiophene-3-carboxylic acid is sourced from PubChem (CID 154742803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).