N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-fluoro-N-pentylbenzenesulfonamide

C23H28FN3O3S — CID 42716803

IUPACN-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-fluoro-N-pentylbenzenesulfonamide
SMILESCCCCCN(C(C)c1nc2ccccc2c(=O)n1CC)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H28FN3O3S/c1-4-6-9-16-27(31(29,30)19-14-12-18(24)13-15-19)17(3)22-25-21-11-8-7-10-20(21)23(28)26(22)5-2/h7-8,10-15,17H,4-6,9,16H2,1-3H3
InChIKeyIZOXCHLUWZRYIZ-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.50
Rot. Bonds9

About N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-fluoro-N-pentylbenzenesulfonamide

N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-fluoro-N-pentylbenzenesulfonamide (PubChem CID 42716803) has the molecular formula C23H28FN3O3S and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-fluoro-N-pentylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-fluoro-N-pentylbenzenesulfonamide
PubChem CID42716803
Molecular FormulaC23H28FN3O3S
Molecular Weight445.56 g/mol
Exact Mass445.18
IUPAC NameN-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-fluoro-N-pentylbenzenesulfonamide
SMILESCCCCCN(C(C)c1nc2ccccc2c(=O)n1CC)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H28FN3O3S/c1-4-6-9-16-27(31(29,30)19-14-12-18(24)13-15-19)17(3)22-25-21-11-8-7-10-20(21)23(28)26(22)5-2/h7-8,10-15,17H,4-6,9,16H2,1-3H3
InChIKeyIZOXCHLUWZRYIZ-UHFFFAOYSA-N
XLogP4.50
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide
CID 3572587
4-tert-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbenzenesulfonamide
CID 42720845
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide
CID 3392926
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-N-(2-methylpropyl)benzenesulfonamide
CID 42712027
4-bromo-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzenesulfonamide
CID 4013116
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-pentylhexanamide
CID 42716783
N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)naphthalene-2-sulfonamide
CID 5135506
N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnaphthalene-1-sulfonamide
CID 42716998
N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 42718462
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-fluoro-N-propylbenzamide
CID 42712056
4-methoxy-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-propylbenzenesulfonamide
CID 42720812
ethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-hexylamino]-4-oxobutanoate
CID 42711715

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-fluoro-N-pentylbenzenesulfonamide?
The IUPAC name of N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-fluoro-N-pentylbenzenesulfonamide (CID 42716803) is N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-fluoro-N-pentylbenzenesulfonamide.
What is the SMILES notation for N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-fluoro-N-pentylbenzenesulfonamide?
The canonical SMILES for N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-fluoro-N-pentylbenzenesulfonamide is CCCCCN(C(C)c1nc2ccccc2c(=O)n1CC)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-fluoro-N-pentylbenzenesulfonamide?
The InChIKey is IZOXCHLUWZRYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3S/c1-4-6-9-16-27(31(29,30)19-14-12-18(24)13-15-19)17(3)22-25-21-11-8-7-10-20(21)23(28)26(22)5-2/h7-8,10-15,17H,4-6,9,16H2,1-3H3.
What are the key properties of N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-fluoro-N-pentylbenzenesulfonamide?
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-fluoro-N-pentylbenzenesulfonamide has a molecular weight of 445.56 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-fluoro-N-pentylbenzenesulfonamide is sourced from PubChem (CID 42716803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).