3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid

C13H19N3O4S — CID 76922859

IUPAC3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCN(C)CCCNS(=O)(=O)c1cncc(C=CC(=O)O)c1
InChIInChI=1S/C13H19N3O4S/c1-16(2)7-3-6-15-21(19,20)12-8-11(9-14-10-12)4-5-13(17)18/h4-5,8-10,15H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyUZRSLTSYTVHGDO-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.41
Rot. Bonds8

About 3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid

3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 76922859) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID76922859
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCN(C)CCCNS(=O)(=O)c1cncc(C=CC(=O)O)c1
InChIInChI=1S/C13H19N3O4S/c1-16(2)7-3-6-15-21(19,20)12-8-11(9-14-10-12)4-5-13(17)18/h4-5,8-10,15H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyUZRSLTSYTVHGDO-UHFFFAOYSA-N
XLogP0.41
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid (CID 76922859) is 3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid is CN(C)CCCNS(=O)(=O)c1cncc(C=CC(=O)O)c1.
What is the InChIKey of 3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is UZRSLTSYTVHGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-16(2)7-3-6-15-21(19,20)12-8-11(9-14-10-12)4-5-13(17)18/h4-5,8-10,15H,3,6-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid?
3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 313.38 g/mol, XLogP of 0.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(dimethylamino)propylsulfamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 76922859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).