4-[(2S)-2-cyano-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)acetyl]-N,N-diethylbenzenesulfonamide

C23H24N4O4S — CID 135904298

IUPAC4-[(2S)-2-cyano-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)acetyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)[C@@H](C#N)c2nc3c(C)cc(C)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C23H24N4O4S/c1-5-27(6-2)32(30,31)17-9-7-16(8-10-17)21(28)19(13-24)22-25-20-15(4)11-14(3)12-18(20)23(29)26-22/h7-12,19H,5-6H2,1-4H3,(H,25,26,29)/t19-/m1/s1
InChIKeyWWVXUZVWLPZUDU-LJQANCHMSA-N
MW452.54 g/mol
LogP3.06
Rot. Bonds7

About 4-[(2S)-2-cyano-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)acetyl]-N,N-diethylbenzenesulfonamide

4-[(2S)-2-cyano-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)acetyl]-N,N-diethylbenzenesulfonamide (PubChem CID 135904298) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 4-[(2S)-2-cyano-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)acetyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(2S)-2-cyano-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)acetyl]-N,N-diethylbenzenesulfonamide
PubChem CID135904298
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name4-[(2S)-2-cyano-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)acetyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)[C@@H](C#N)c2nc3c(C)cc(C)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C23H24N4O4S/c1-5-27(6-2)32(30,31)17-9-7-16(8-10-17)21(28)19(13-24)22-25-20-15(4)11-14(3)12-18(20)23(29)26-22/h7-12,19H,5-6H2,1-4H3,(H,25,26,29)/t19-/m1/s1
InChIKeyWWVXUZVWLPZUDU-LJQANCHMSA-N
XLogP3.06
TPSA123.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-cyano-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)acetyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(2S)-2-cyano-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)acetyl]-N,N-diethylbenzenesulfonamide (CID 135904298) is 4-[(2S)-2-cyano-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)acetyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(2S)-2-cyano-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)acetyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(2S)-2-cyano-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)acetyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)[C@@H](C#N)c2nc3c(C)cc(C)cc3c(=O)[nH]2)cc1.
What is the InChIKey of 4-[(2S)-2-cyano-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)acetyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is WWVXUZVWLPZUDU-LJQANCHMSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-5-27(6-2)32(30,31)17-9-7-16(8-10-17)21(28)19(13-24)22-25-20-15(4)11-14(3)12-18(20)23(29)26-22/h7-12,19H,5-6H2,1-4H3,(H,25,26,29)/t19-/m1/s1.
What are the key properties of 4-[(2S)-2-cyano-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)acetyl]-N,N-diethylbenzenesulfonamide?
4-[(2S)-2-cyano-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)acetyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 452.54 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-cyano-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)acetyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 135904298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).