N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide

C27H28FN3O3S — CID 3392926

IUPACN-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCN(C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28FN3O3S/c1-19(2)17-18-30(35(33,34)23-9-5-4-6-10-23)20(3)26-29-25-12-8-7-11-24(25)27(32)31(26)22-15-13-21(28)14-16-22/h4-16,19-20H,17-18H2,1-3H3
InChIKeyQLCRJLFFXKTSGL-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.32
Rot. Bonds8

About N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide

N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 3392926) has the molecular formula C27H28FN3O3S and a molecular weight of 493.60 g/mol. Its IUPAC name is N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide
PubChem CID3392926
Molecular FormulaC27H28FN3O3S
Molecular Weight493.60 g/mol
Exact Mass493.18
IUPAC NameN-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCN(C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28FN3O3S/c1-19(2)17-18-30(35(33,34)23-9-5-4-6-10-23)20(3)26-29-25-12-8-7-11-24(25)27(32)31(26)22-15-13-21(28)14-16-22/h4-16,19-20H,17-18H2,1-3H3
InChIKeyQLCRJLFFXKTSGL-UHFFFAOYSA-N
XLogP5.32
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide
CID 3572587
N-[1-[3-(2-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide
CID 42722554
N-ethyl-4-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 42718013
4-methoxy-N-(2-methylpropyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide
CID 42715475
N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 42718462
4-tert-butyl-N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide
CID 42715422
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-fluoro-N-pentylbenzenesulfonamide
CID 42716803
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N,3-dimethylbutanamide
CID 42716375
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,5-dimethoxy-N-(3-methylbutyl)benzamide
CID 42718523
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-methylbenzenesulfonamide
CID 4016361
4-methoxy-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-propylbenzenesulfonamide
CID 42720812
N-butyl-2-ethyl-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide
CID 42716087

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide (CID 3392926) is N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide is CC(C)CCN(C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is QLCRJLFFXKTSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3S/c1-19(2)17-18-30(35(33,34)23-9-5-4-6-10-23)20(3)26-29-25-12-8-7-11-24(25)27(32)31(26)22-15-13-21(28)14-16-22/h4-16,19-20H,17-18H2,1-3H3.
What are the key properties of N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide?
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 493.60 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 3392926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).