N-[(3,4-difluorophenyl)methyl]-6-methylsulfonylquinazolin-4-amine

C16H13F2N3O2S — CID 71258870

IUPACN-[(3,4-difluorophenyl)methyl]-6-methylsulfonylquinazolin-4-amine
SMILESCS(=O)(=O)c1ccc2ncnc(NCc3ccc(F)c(F)c3)c2c1
InChIInChI=1S/C16H13F2N3O2S/c1-24(22,23)11-3-5-15-12(7-11)16(21-9-20-15)19-8-10-2-4-13(17)14(18)6-10/h2-7,9H,8H2,1H3,(H,19,20,21)
InChIKeyUTDZNRMTLDCWFI-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.92
Rot. Bonds4

About N-[(3,4-difluorophenyl)methyl]-6-methylsulfonylquinazolin-4-amine

N-[(3,4-difluorophenyl)methyl]-6-methylsulfonylquinazolin-4-amine (PubChem CID 71258870) has the molecular formula C16H13F2N3O2S and a molecular weight of 349.36 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-6-methylsulfonylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-6-methylsulfonylquinazolin-4-amine
PubChem CID71258870
Molecular FormulaC16H13F2N3O2S
Molecular Weight349.36 g/mol
Exact Mass349.07
IUPAC NameN-[(3,4-difluorophenyl)methyl]-6-methylsulfonylquinazolin-4-amine
SMILESCS(=O)(=O)c1ccc2ncnc(NCc3ccc(F)c(F)c3)c2c1
InChIInChI=1S/C16H13F2N3O2S/c1-24(22,23)11-3-5-15-12(7-11)16(21-9-20-15)19-8-10-2-4-13(17)14(18)6-10/h2-7,9H,8H2,1H3,(H,19,20,21)
InChIKeyUTDZNRMTLDCWFI-UHFFFAOYSA-N
XLogP2.92
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-6-methylsulfonylquinazolin-4-amine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-6-methylsulfonylquinazolin-4-amine (CID 71258870) is N-[(3,4-difluorophenyl)methyl]-6-methylsulfonylquinazolin-4-amine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-6-methylsulfonylquinazolin-4-amine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-6-methylsulfonylquinazolin-4-amine is CS(=O)(=O)c1ccc2ncnc(NCc3ccc(F)c(F)c3)c2c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-6-methylsulfonylquinazolin-4-amine?
The InChIKey is UTDZNRMTLDCWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O2S/c1-24(22,23)11-3-5-15-12(7-11)16(21-9-20-15)19-8-10-2-4-13(17)14(18)6-10/h2-7,9H,8H2,1H3,(H,19,20,21).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-6-methylsulfonylquinazolin-4-amine?
N-[(3,4-difluorophenyl)methyl]-6-methylsulfonylquinazolin-4-amine has a molecular weight of 349.36 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-6-methylsulfonylquinazolin-4-amine is sourced from PubChem (CID 71258870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).