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

C27H27F2N3O3S — CID 3572587

IUPAC4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide
SMILESCCCCCN(C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H27F2N3O3S/c1-3-4-7-18-31(36(34,35)23-16-12-21(29)13-17-23)19(2)26-30-25-9-6-5-8-24(25)27(33)32(26)22-14-10-20(28)11-15-22/h5-6,8-17,19H,3-4,7,18H2,1-2H3
InChIKeyZHCPTPBCYYNJDL-UHFFFAOYSA-N
MW511.59 g/mol
LogP5.61
Rot. Bonds9

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

4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide (PubChem CID 3572587) has the molecular formula C27H27F2N3O3S and a molecular weight of 511.59 g/mol. Its IUPAC name is 4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide
PubChem CID3572587
Molecular FormulaC27H27F2N3O3S
Molecular Weight511.59 g/mol
Exact Mass511.17
IUPAC Name4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide
SMILESCCCCCN(C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H27F2N3O3S/c1-3-4-7-18-31(36(34,35)23-16-12-21(29)13-17-23)19(2)26-30-25-9-6-5-8-24(25)27(33)32(26)22-14-10-20(28)11-15-22/h5-6,8-17,19H,3-4,7,18H2,1-2H3
InChIKeyZHCPTPBCYYNJDL-UHFFFAOYSA-N
XLogP5.61
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 55.61
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

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-methylbutyl)benzenesulfonamide
CID 3392926
4-tert-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbenzenesulfonamide
CID 42720845
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-ethyl-4-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 42718013
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-2-methylpropanamide
CID 42716380
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylheptanamide
CID 42716390
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-fluoro-N-(3-methoxypropyl)benzenesulfonamide
CID 46116829
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
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide
CID 42716388

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide (CID 3572587) is 4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide is CCCCCN(C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide?
The InChIKey is ZHCPTPBCYYNJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O3S/c1-3-4-7-18-31(36(34,35)23-16-12-21(29)13-17-23)19(2)26-30-25-9-6-5-8-24(25)27(33)32(26)22-14-10-20(28)11-15-22/h5-6,8-17,19H,3-4,7,18H2,1-2H3.
What are the key properties of 4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide?
4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide has a molecular weight of 511.59 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide is sourced from PubChem (CID 3572587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).