3-[3-[2-(dimethylsulfamoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

C19H25N3O4S — CID 10810477

IUPAC3-[3-[2-(dimethylsulfamoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESCN(C)S(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1
InChIInChI=1S/C19H25N3O4S/c1-22(2)27(25,26)21-9-7-16-10-15(5-6-19(23)24)11-18(12-16)13-17-4-3-8-20-14-17/h3-4,8,10-12,14,21H,5-7,9,13H2,1-2H3,(H,23,24)
InChIKeyKYHWNHYXJBSHSD-UHFFFAOYSA-N
MW391.49 g/mol
LogP1.63
Rot. Bonds10

About 3-[3-[2-(dimethylsulfamoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

3-[3-[2-(dimethylsulfamoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (PubChem CID 10810477) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-[3-[2-(dimethylsulfamoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(dimethylsulfamoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
PubChem CID10810477
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name3-[3-[2-(dimethylsulfamoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
SMILESCN(C)S(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1
InChIInChI=1S/C19H25N3O4S/c1-22(2)27(25,26)21-9-7-16-10-15(5-6-19(23)24)11-18(12-16)13-17-4-3-8-20-14-17/h3-4,8,10-12,14,21H,5-7,9,13H2,1-2H3,(H,23,24)
InChIKeyKYHWNHYXJBSHSD-UHFFFAOYSA-N
XLogP1.63
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-[2-(dimethylsulfamoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic 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-[3-[2-(dimethylsulfamoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(dimethylsulfamoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid (CID 10810477) is 3-[3-[2-(dimethylsulfamoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(dimethylsulfamoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(dimethylsulfamoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is CN(C)S(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1.
What is the InChIKey of 3-[3-[2-(dimethylsulfamoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
The InChIKey is KYHWNHYXJBSHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-22(2)27(25,26)21-9-7-16-10-15(5-6-19(23)24)11-18(12-16)13-17-4-3-8-20-14-17/h3-4,8,10-12,14,21H,5-7,9,13H2,1-2H3,(H,23,24).
What are the key properties of 3-[3-[2-(dimethylsulfamoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid?
3-[3-[2-(dimethylsulfamoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid has a molecular weight of 391.49 g/mol, XLogP of 1.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(dimethylsulfamoylamino)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 10810477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).