N-[3-(dimethylsulfamoyl)phenyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide

C20H22N4O4S — CID 135659958

IUPACN-[3-(dimethylsulfamoyl)phenyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C20H22N4O4S/c1-24(2)29(27,28)15-8-5-7-14(13-15)21-19(25)12-6-11-18-22-17-10-4-3-9-16(17)20(26)23-18/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyWQBGVTZZVULJQI-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.13
Rot. Bonds7

About N-[3-(dimethylsulfamoyl)phenyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide

N-[3-(dimethylsulfamoyl)phenyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide (PubChem CID 135659958) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)phenyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)phenyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
PubChem CID135659958
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC NameN-[3-(dimethylsulfamoyl)phenyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C20H22N4O4S/c1-24(2)29(27,28)15-8-5-7-14(13-15)21-19(25)12-6-11-18-22-17-10-4-3-9-16(17)20(26)23-18/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,21,25)(H,22,23,26)
InChIKeyWQBGVTZZVULJQI-UHFFFAOYSA-N
XLogP2.13
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide (CID 135659958) is N-[3-(dimethylsulfamoyl)phenyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)phenyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)phenyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide is CN(C)S(=O)(=O)c1cccc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)c1.
What is the InChIKey of N-[3-(dimethylsulfamoyl)phenyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The InChIKey is WQBGVTZZVULJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-24(2)29(27,28)15-8-5-7-14(13-15)21-19(25)12-6-11-18-22-17-10-4-3-9-16(17)20(26)23-18/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,21,25)(H,22,23,26).
What are the key properties of N-[3-(dimethylsulfamoyl)phenyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
N-[3-(dimethylsulfamoyl)phenyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide has a molecular weight of 414.49 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)phenyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide is sourced from PubChem (CID 135659958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).