3-[5-[(piperidin-1-ylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid

C13H18N2O4S2 — CID 77033969

IUPAC3-[5-[(piperidin-1-ylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CNS(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C13H18N2O4S2/c16-13(17)7-6-11-4-5-12(20-11)10-14-21(18,19)15-8-2-1-3-9-15/h4-7,14H,1-3,8-10H2,(H,16,17)
InChIKeyDXHADBVKLOGBQZ-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.67
Rot. Bonds6

About 3-[5-[(piperidin-1-ylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(piperidin-1-ylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 77033969) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-[5-[(piperidin-1-ylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(piperidin-1-ylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID77033969
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name3-[5-[(piperidin-1-ylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CNS(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C13H18N2O4S2/c16-13(17)7-6-11-4-5-12(20-11)10-14-21(18,19)15-8-2-1-3-9-15/h4-7,14H,1-3,8-10H2,(H,16,17)
InChIKeyDXHADBVKLOGBQZ-UHFFFAOYSA-N
XLogP1.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(piperidin-1-ylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(piperidin-1-ylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid (CID 77033969) is 3-[5-[(piperidin-1-ylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(piperidin-1-ylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(piperidin-1-ylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CNS(=O)(=O)N2CCCCC2)s1.
What is the InChIKey of 3-[5-[(piperidin-1-ylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is DXHADBVKLOGBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c16-13(17)7-6-11-4-5-12(20-11)10-14-21(18,19)15-8-2-1-3-9-15/h4-7,14H,1-3,8-10H2,(H,16,17).
What are the key properties of 3-[5-[(piperidin-1-ylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(piperidin-1-ylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 330.43 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(piperidin-1-ylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 77033969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).