3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid

C14H18N2O4S — CID 76899841

IUPAC3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(S(=O)(=O)NC2CCNCC2)cc1
InChIInChI=1S/C14H18N2O4S/c17-14(18)6-3-11-1-4-13(5-2-11)21(19,20)16-12-7-9-15-10-8-12/h1-6,12,15-16H,7-10H2,(H,17,18)
InChIKeyZAGGLIULLWUSNW-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.81
Rot. Bonds5

About 3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid

3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 76899841) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID76899841
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(S(=O)(=O)NC2CCNCC2)cc1
InChIInChI=1S/C14H18N2O4S/c17-14(18)6-3-11-1-4-13(5-2-11)21(19,20)16-12-7-9-15-10-8-12/h1-6,12,15-16H,7-10H2,(H,17,18)
InChIKeyZAGGLIULLWUSNW-UHFFFAOYSA-N
XLogP0.81
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-methyl-4-N-piperidin-4-ylbenzene-1,4-disulfonamide;hydrochloride
CID 120998885
2-[4-(piperidin-4-ylsulfamoyl)phenoxy]acetic acid
CID 61403339
(E)-3-[3-(cyclobutylsulfamoyl)phenyl]prop-2-enoic acid
CID 55066889
4-cyclohexyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960370
3-[5-(cyclopropylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76922979
(E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid
CID 109375268
N-[4-(cyclohexylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 3456876
4-(dimethylsulfamoylamino)-N-piperidin-4-ylbenzenesulfonamide
CID 122571957
(E)-3-[4-(2,2-difluoroethylsulfamoyl)phenyl]prop-2-enoic acid
CID 115405541
N-piperidin-4-yl-4-propylbenzenesulfonamide
CID 43603347
3-[4-[(4-piperidin-4-ylphenyl)sulfonylamino]cyclohexyl]propanoic acid
CID 67844676
3-[6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 68965366

Frequently Asked Questions

What is the IUPAC name of 3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid (CID 76899841) is 3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(S(=O)(=O)NC2CCNCC2)cc1.
What is the InChIKey of 3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is ZAGGLIULLWUSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-14(18)6-3-11-1-4-13(5-2-11)21(19,20)16-12-7-9-15-10-8-12/h1-6,12,15-16H,7-10H2,(H,17,18).
What are the key properties of 3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid?
3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 310.38 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(piperidin-4-ylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76899841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).