4-chloro-N-ethyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide

C17H15ClFN3O3S — CID 135735208

IUPAC4-chloro-N-ethyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C17H15ClFN3O3S/c1-2-22(26(24,25)15-8-7-11(18)9-13(15)19)10-16-20-14-6-4-3-5-12(14)17(23)21-16/h3-9H,2,10H2,1H3,(H,20,21,23)
InChIKeySOFVNNCTQHUINV-UHFFFAOYSA-N
MW395.84 g/mol
LogP2.93
Rot. Bonds5

About 4-chloro-N-ethyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide

4-chloro-N-ethyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide (PubChem CID 135735208) has the molecular formula C17H15ClFN3O3S and a molecular weight of 395.84 g/mol. Its IUPAC name is 4-chloro-N-ethyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-ethyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide
PubChem CID135735208
Molecular FormulaC17H15ClFN3O3S
Molecular Weight395.84 g/mol
Exact Mass395.05
IUPAC Name4-chloro-N-ethyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide
SMILESCCN(Cc1nc2ccccc2c(=O)[nH]1)S(=O)(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C17H15ClFN3O3S/c1-2-22(26(24,25)15-8-7-11(18)9-13(15)19)10-16-20-14-6-4-3-5-12(14)17(23)21-16/h3-9H,2,10H2,1H3,(H,20,21,23)
InChIKeySOFVNNCTQHUINV-UHFFFAOYSA-N
XLogP2.93
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-3,4-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide
CID 135735198
4-cyclohexyl-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide
CID 135735216
N-ethyl-2-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 135729781
2-(2,4-dichlorophenyl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135820980
5-chloro-2-fluoro-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135842963
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(2-phenylethyl)methanesulfonamide
CID 135592194
2-[[(2-chlorophenyl)methyl-ethylamino]methyl]-3H-quinazolin-4-one
CID 135808290
2-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]-3H-quinazolin-4-one
CID 135756515
N-(2,4-dichlorophenyl)-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135808404
3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135570413
N-[2-(4-chlorophenyl)ethyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135417655
2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-methylpropanoic acid
CID 135991285

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-ethyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-ethyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide (CID 135735208) is 4-chloro-N-ethyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-ethyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-ethyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide is CCN(Cc1nc2ccccc2c(=O)[nH]1)S(=O)(=O)c1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-N-ethyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide?
The InChIKey is SOFVNNCTQHUINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O3S/c1-2-22(26(24,25)15-8-7-11(18)9-13(15)19)10-16-20-14-6-4-3-5-12(14)17(23)21-16/h3-9H,2,10H2,1H3,(H,20,21,23).
What are the key properties of 4-chloro-N-ethyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide?
4-chloro-N-ethyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide has a molecular weight of 395.84 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-ethyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 135735208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).