3-(4-amino-2-oxoquinazolin-3-yl)-4-chloro-N-(4-chlorophenyl)-N-ethylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C24H19Cl2F3N4O5S — CID 23120215

IUPAC3-(4-amino-2-oxoquinazolin-3-yl)-4-chloro-N-(4-chlorophenyl)-N-ethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(-n2c(N)c3ccccc3nc2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H18Cl2N4O3S.C2HF3O2/c1-2-27(15-9-7-14(23)8-10-15)32(30,31)16-11-12-18(24)20(13-16)28-21(25)17-5-3-4-6-19(17)26-22(28)29;3-2(4,5)1(6)7/h3-13H,2,25H2,1H3;(H,6,7)
InChIKeyVYIPEPJCQWISQD-UHFFFAOYSA-N
MW603.41 g/mol
LogP5.12
Rot. Bonds5

About 3-(4-amino-2-oxoquinazolin-3-yl)-4-chloro-N-(4-chlorophenyl)-N-ethylbenzenesulfonamide;2,2,2-trifluoroacetic acid

3-(4-amino-2-oxoquinazolin-3-yl)-4-chloro-N-(4-chlorophenyl)-N-ethylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 23120215) has the molecular formula C24H19Cl2F3N4O5S and a molecular weight of 603.41 g/mol. Its IUPAC name is 3-(4-amino-2-oxoquinazolin-3-yl)-4-chloro-N-(4-chlorophenyl)-N-ethylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-amino-2-oxoquinazolin-3-yl)-4-chloro-N-(4-chlorophenyl)-N-ethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID23120215
Molecular FormulaC24H19Cl2F3N4O5S
Molecular Weight603.41 g/mol
Exact Mass602.04
IUPAC Name3-(4-amino-2-oxoquinazolin-3-yl)-4-chloro-N-(4-chlorophenyl)-N-ethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(-n2c(N)c3ccccc3nc2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H18Cl2N4O3S.C2HF3O2/c1-2-27(15-9-7-14(23)8-10-15)32(30,31)16-11-12-18(24)20(13-16)28-21(25)17-5-3-4-6-19(17)26-22(28)29;3-2(4,5)1(6)7/h3-13H,2,25H2,1H3;(H,6,7)
InChIKeyVYIPEPJCQWISQD-UHFFFAOYSA-N
XLogP5.12
TPSA135.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.41
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dichloro-N-ethyl-N-phenylbenzenesulfonamide
CID 2234505
4-chloro-N-ethyl-N-(4-oxo-3,1-benzoxazin-2-yl)benzenesulfonamide
CID 15541218
ethyl N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]carbamate
CID 3647141
3-chloro-N-ethyl-4-fluoro-N-(4-fluorophenyl)benzenesulfonamide
CID 28534252
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-pentan-3-ylbenzamide
CID 7962770
5-[(4-chlorophenyl)sulfonyl-ethylamino]pyridine-3-carboxylic acid
CID 5263641
3-chloro-N-ethyl-4-methyl-N-phenylbenzenesulfonamide
CID 3859745
N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-(2,3,5,6-tetrafluorophenoxy)acetamide
CID 4840754
2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-(2,4,6-trichlorophenyl)benzamide
CID 2344205
benzyl N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]carbamate
CID 3591445
4-chloro-N-ethyl-3-(5-fluoro-3-oxo-2,4-dihydroquinoxaline-1-carbonyl)-N-phenylbenzenesulfonamide
CID 166322265

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-oxoquinazolin-3-yl)-4-chloro-N-(4-chlorophenyl)-N-ethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-amino-2-oxoquinazolin-3-yl)-4-chloro-N-(4-chlorophenyl)-N-ethylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 23120215) is 3-(4-amino-2-oxoquinazolin-3-yl)-4-chloro-N-(4-chlorophenyl)-N-ethylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-amino-2-oxoquinazolin-3-yl)-4-chloro-N-(4-chlorophenyl)-N-ethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-amino-2-oxoquinazolin-3-yl)-4-chloro-N-(4-chlorophenyl)-N-ethylbenzenesulfonamide;2,2,2-trifluoroacetic acid is CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(-n2c(N)c3ccccc3nc2=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-amino-2-oxoquinazolin-3-yl)-4-chloro-N-(4-chlorophenyl)-N-ethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is VYIPEPJCQWISQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O3S.C2HF3O2/c1-2-27(15-9-7-14(23)8-10-15)32(30,31)16-11-12-18(24)20(13-16)28-21(25)17-5-3-4-6-19(17)26-22(28)29;3-2(4,5)1(6)7/h3-13H,2,25H2,1H3;(H,6,7).
What are the key properties of 3-(4-amino-2-oxoquinazolin-3-yl)-4-chloro-N-(4-chlorophenyl)-N-ethylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
3-(4-amino-2-oxoquinazolin-3-yl)-4-chloro-N-(4-chlorophenyl)-N-ethylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 603.41 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-oxoquinazolin-3-yl)-4-chloro-N-(4-chlorophenyl)-N-ethylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23120215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).