N-[4-(dimethylsulfamoyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide

C18H18N4O3S2 — CID 2607891

IUPACN-[4-(dimethylsulfamoyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)CSc2ncnc3ccccc23)cc1
InChIInChI=1S/C18H18N4O3S2/c1-22(2)27(24,25)14-9-7-13(8-10-14)21-17(23)11-26-18-15-5-3-4-6-16(15)19-12-20-18/h3-10,12H,11H2,1-2H3,(H,21,23)
InChIKeyVKJXOMLBPBWAKW-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.61
Rot. Bonds6

About N-[4-(dimethylsulfamoyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide

N-[4-(dimethylsulfamoyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide (PubChem CID 2607891) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[4-(dimethylsulfamoyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-(dimethylsulfamoyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide
PubChem CID2607891
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC NameN-[4-(dimethylsulfamoyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)CSc2ncnc3ccccc23)cc1
InChIInChI=1S/C18H18N4O3S2/c1-22(2)27(24,25)14-9-7-13(8-10-14)21-17(23)11-26-18-15-5-3-4-6-16(15)19-12-20-18/h3-10,12H,11H2,1-2H3,(H,21,23)
InChIKeyVKJXOMLBPBWAKW-UHFFFAOYSA-N
XLogP2.61
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylsulfamoyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide?
The IUPAC name of N-[4-(dimethylsulfamoyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide (CID 2607891) is N-[4-(dimethylsulfamoyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide.
What is the SMILES notation for N-[4-(dimethylsulfamoyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide?
The canonical SMILES for N-[4-(dimethylsulfamoyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide is CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2ncnc3ccccc23)cc1.
What is the InChIKey of N-[4-(dimethylsulfamoyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide?
The InChIKey is VKJXOMLBPBWAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-22(2)27(24,25)14-9-7-13(8-10-14)21-17(23)11-26-18-15-5-3-4-6-16(15)19-12-20-18/h3-10,12H,11H2,1-2H3,(H,21,23).
What are the key properties of N-[4-(dimethylsulfamoyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide?
N-[4-(dimethylsulfamoyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide has a molecular weight of 402.50 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylsulfamoyl)phenyl]-2-quinazolin-4-ylsulfanylacetamide is sourced from PubChem (CID 2607891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).