N-[3-[(6,7-difluoroquinazolin-4-yl)amino]propyl]-N-ethylmethanesulfonamide

C14H18F2N4O2S — CID 71996719

IUPACN-[3-[(6,7-difluoroquinazolin-4-yl)amino]propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCNc1ncnc2cc(F)c(F)cc12)S(C)(=O)=O
InChIInChI=1S/C14H18F2N4O2S/c1-3-20(23(2,21)22)6-4-5-17-14-10-7-11(15)12(16)8-13(10)18-9-19-14/h7-9H,3-6H2,1-2H3,(H,17,18,19)
InChIKeyPLOUIGWGCUSWME-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.99
Rot. Bonds7

About N-[3-[(6,7-difluoroquinazolin-4-yl)amino]propyl]-N-ethylmethanesulfonamide

N-[3-[(6,7-difluoroquinazolin-4-yl)amino]propyl]-N-ethylmethanesulfonamide (PubChem CID 71996719) has the molecular formula C14H18F2N4O2S and a molecular weight of 344.39 g/mol. Its IUPAC name is N-[3-[(6,7-difluoroquinazolin-4-yl)amino]propyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(6,7-difluoroquinazolin-4-yl)amino]propyl]-N-ethylmethanesulfonamide
PubChem CID71996719
Molecular FormulaC14H18F2N4O2S
Molecular Weight344.39 g/mol
Exact Mass344.11
IUPAC NameN-[3-[(6,7-difluoroquinazolin-4-yl)amino]propyl]-N-ethylmethanesulfonamide
SMILESCCN(CCCNc1ncnc2cc(F)c(F)cc12)S(C)(=O)=O
InChIInChI=1S/C14H18F2N4O2S/c1-3-20(23(2,21)22)6-4-5-17-14-10-7-11(15)12(16)8-13(10)18-9-19-14/h7-9H,3-6H2,1-2H3,(H,17,18,19)
InChIKeyPLOUIGWGCUSWME-UHFFFAOYSA-N
XLogP1.99
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[(6,7-difluoroquinazolin-4-yl)amino]propyl]-N-ethylmethanesulfonamide 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 N-[3-[(6,7-difluoroquinazolin-4-yl)amino]propyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-[3-[(6,7-difluoroquinazolin-4-yl)amino]propyl]-N-ethylmethanesulfonamide (CID 71996719) is N-[3-[(6,7-difluoroquinazolin-4-yl)amino]propyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-[3-[(6,7-difluoroquinazolin-4-yl)amino]propyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-[3-[(6,7-difluoroquinazolin-4-yl)amino]propyl]-N-ethylmethanesulfonamide is CCN(CCCNc1ncnc2cc(F)c(F)cc12)S(C)(=O)=O.
What is the InChIKey of N-[3-[(6,7-difluoroquinazolin-4-yl)amino]propyl]-N-ethylmethanesulfonamide?
The InChIKey is PLOUIGWGCUSWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4O2S/c1-3-20(23(2,21)22)6-4-5-17-14-10-7-11(15)12(16)8-13(10)18-9-19-14/h7-9H,3-6H2,1-2H3,(H,17,18,19).
What are the key properties of N-[3-[(6,7-difluoroquinazolin-4-yl)amino]propyl]-N-ethylmethanesulfonamide?
N-[3-[(6,7-difluoroquinazolin-4-yl)amino]propyl]-N-ethylmethanesulfonamide has a molecular weight of 344.39 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6,7-difluoroquinazolin-4-yl)amino]propyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 71996719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).