4-amino-N-[2-(azetidin-1-yl)-6-chloropyrimidin-4-yl]benzenesulfonamide

C13H14ClN5O2S — CID 10807034

IUPAC4-amino-N-[2-(azetidin-1-yl)-6-chloropyrimidin-4-yl]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)Nc2cc(Cl)nc(N3CCC3)n2)cc1
InChIInChI=1S/C13H14ClN5O2S/c14-11-8-12(17-13(16-11)19-6-1-7-19)18-22(20,21)10-4-2-9(15)3-5-10/h2-5,8H,1,6-7,15H2,(H,16,17,18)
InChIKeyVQZVIANPFORRCY-UHFFFAOYSA-N
MW339.81 g/mol
LogP1.72
Rot. Bonds4

About 4-amino-N-[2-(azetidin-1-yl)-6-chloropyrimidin-4-yl]benzenesulfonamide

4-amino-N-[2-(azetidin-1-yl)-6-chloropyrimidin-4-yl]benzenesulfonamide (PubChem CID 10807034) has the molecular formula C13H14ClN5O2S and a molecular weight of 339.81 g/mol. Its IUPAC name is 4-amino-N-[2-(azetidin-1-yl)-6-chloropyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[2-(azetidin-1-yl)-6-chloropyrimidin-4-yl]benzenesulfonamide
PubChem CID10807034
Molecular FormulaC13H14ClN5O2S
Molecular Weight339.81 g/mol
Exact Mass339.06
IUPAC Name4-amino-N-[2-(azetidin-1-yl)-6-chloropyrimidin-4-yl]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)Nc2cc(Cl)nc(N3CCC3)n2)cc1
InChIInChI=1S/C13H14ClN5O2S/c14-11-8-12(17-13(16-11)19-6-1-7-19)18-22(20,21)10-4-2-9(15)3-5-10/h2-5,8H,1,6-7,15H2,(H,16,17,18)
InChIKeyVQZVIANPFORRCY-UHFFFAOYSA-N
XLogP1.72
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.81
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-N-[2-(azetidin-1-yl)-6-chloropyrimidin-4-yl]benzenesulfonamide 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 4-amino-N-[2-(azetidin-1-yl)-6-chloropyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[2-(azetidin-1-yl)-6-chloropyrimidin-4-yl]benzenesulfonamide (CID 10807034) is 4-amino-N-[2-(azetidin-1-yl)-6-chloropyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[2-(azetidin-1-yl)-6-chloropyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[2-(azetidin-1-yl)-6-chloropyrimidin-4-yl]benzenesulfonamide is Nc1ccc(S(=O)(=O)Nc2cc(Cl)nc(N3CCC3)n2)cc1.
What is the InChIKey of 4-amino-N-[2-(azetidin-1-yl)-6-chloropyrimidin-4-yl]benzenesulfonamide?
The InChIKey is VQZVIANPFORRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O2S/c14-11-8-12(17-13(16-11)19-6-1-7-19)18-22(20,21)10-4-2-9(15)3-5-10/h2-5,8H,1,6-7,15H2,(H,16,17,18).
What are the key properties of 4-amino-N-[2-(azetidin-1-yl)-6-chloropyrimidin-4-yl]benzenesulfonamide?
4-amino-N-[2-(azetidin-1-yl)-6-chloropyrimidin-4-yl]benzenesulfonamide has a molecular weight of 339.81 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(azetidin-1-yl)-6-chloropyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 10807034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).