N-(1,1-dioxothian-3-yl)-6-methylsulfonylquinazolin-4-amine

C14H17N3O4S2 — CID 154740242

IUPACN-(1,1-dioxothian-3-yl)-6-methylsulfonylquinazolin-4-amine
SMILESCS(=O)(=O)c1ccc2ncnc(NC3CCCS(=O)(=O)C3)c2c1
InChIInChI=1S/C14H17N3O4S2/c1-22(18,19)11-4-5-13-12(7-11)14(16-9-15-13)17-10-3-2-6-23(20,21)8-10/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,15,16,17)
InChIKeyDGPFPZFQLSXLEE-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.02
Rot. Bonds3

About N-(1,1-dioxothian-3-yl)-6-methylsulfonylquinazolin-4-amine

N-(1,1-dioxothian-3-yl)-6-methylsulfonylquinazolin-4-amine (PubChem CID 154740242) has the molecular formula C14H17N3O4S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-6-methylsulfonylquinazolin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-6-methylsulfonylquinazolin-4-amine
PubChem CID154740242
Molecular FormulaC14H17N3O4S2
Molecular Weight355.44 g/mol
Exact Mass355.07
IUPAC NameN-(1,1-dioxothian-3-yl)-6-methylsulfonylquinazolin-4-amine
SMILESCS(=O)(=O)c1ccc2ncnc(NC3CCCS(=O)(=O)C3)c2c1
InChIInChI=1S/C14H17N3O4S2/c1-22(18,19)11-4-5-13-12(7-11)14(16-9-15-13)17-10-3-2-6-23(20,21)8-10/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,15,16,17)
InChIKeyDGPFPZFQLSXLEE-UHFFFAOYSA-N
XLogP1.02
TPSA106.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-yl)-6-methylsulfonylquinazolin-4-amine?
The IUPAC name of N-(1,1-dioxothian-3-yl)-6-methylsulfonylquinazolin-4-amine (CID 154740242) is N-(1,1-dioxothian-3-yl)-6-methylsulfonylquinazolin-4-amine.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-6-methylsulfonylquinazolin-4-amine?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-6-methylsulfonylquinazolin-4-amine is CS(=O)(=O)c1ccc2ncnc(NC3CCCS(=O)(=O)C3)c2c1.
What is the InChIKey of N-(1,1-dioxothian-3-yl)-6-methylsulfonylquinazolin-4-amine?
The InChIKey is DGPFPZFQLSXLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S2/c1-22(18,19)11-4-5-13-12(7-11)14(16-9-15-13)17-10-3-2-6-23(20,21)8-10/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,15,16,17).
What are the key properties of N-(1,1-dioxothian-3-yl)-6-methylsulfonylquinazolin-4-amine?
N-(1,1-dioxothian-3-yl)-6-methylsulfonylquinazolin-4-amine has a molecular weight of 355.44 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-yl)-6-methylsulfonylquinazolin-4-amine is sourced from PubChem (CID 154740242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).