N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnaphthalene-1-sulfonamide

C31H31N3O3S — CID 42716998

IUPACN-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnaphthalene-1-sulfonamide
SMILESCCCCCN(C(C)c1nc2ccccc2c(=O)n1-c1ccccc1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C31H31N3O3S/c1-3-4-12-22-33(38(36,37)29-21-13-15-24-14-8-9-18-26(24)29)23(2)30-32-28-20-11-10-19-27(28)31(35)34(30)25-16-6-5-7-17-25/h5-11,13-21,23H,3-4,12,22H2,1-2H3
InChIKeyJVMOMEKRFGNXEY-UHFFFAOYSA-N
MW525.67 g/mol
LogP6.48
Rot. Bonds9

About N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnaphthalene-1-sulfonamide

N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnaphthalene-1-sulfonamide (PubChem CID 42716998) has the molecular formula C31H31N3O3S and a molecular weight of 525.67 g/mol. Its IUPAC name is N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnaphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnaphthalene-1-sulfonamide
PubChem CID42716998
Molecular FormulaC31H31N3O3S
Molecular Weight525.67 g/mol
Exact Mass525.21
IUPAC NameN-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnaphthalene-1-sulfonamide
SMILESCCCCCN(C(C)c1nc2ccccc2c(=O)n1-c1ccccc1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C31H31N3O3S/c1-3-4-12-22-33(38(36,37)29-21-13-15-24-14-8-9-18-26(24)29)23(2)30-32-28-20-11-10-19-27(28)31(35)34(30)25-16-6-5-7-17-25/h5-11,13-21,23H,3-4,12,22H2,1-2H3
InChIKeyJVMOMEKRFGNXEY-UHFFFAOYSA-N
XLogP6.48
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 56.48
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-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylnaphthalene-1-sulfonamide
CID 42721486
4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide
CID 3572587
N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 42718462
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-pentylnonanamide
CID 11612608
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-hexyl-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethylpropanamide
CID 42717165
N-ethyl-4-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 42718013
4-chloro-N-hexyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzamide
CID 42715740
4-methoxy-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-propylbenzenesulfonamide
CID 42720812
N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzamide
CID 42718076

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnaphthalene-1-sulfonamide?
The IUPAC name of N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnaphthalene-1-sulfonamide (CID 42716998) is N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnaphthalene-1-sulfonamide.
What is the SMILES notation for N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnaphthalene-1-sulfonamide?
The canonical SMILES for N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnaphthalene-1-sulfonamide is CCCCCN(C(C)c1nc2ccccc2c(=O)n1-c1ccccc1)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnaphthalene-1-sulfonamide?
The InChIKey is JVMOMEKRFGNXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3S/c1-3-4-12-22-33(38(36,37)29-21-13-15-24-14-8-9-18-26(24)29)23(2)30-32-28-20-11-10-19-27(28)31(35)34(30)25-16-6-5-7-17-25/h5-11,13-21,23H,3-4,12,22H2,1-2H3.
What are the key properties of N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnaphthalene-1-sulfonamide?
N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnaphthalene-1-sulfonamide has a molecular weight of 525.67 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-N-pentylnaphthalene-1-sulfonamide is sourced from PubChem (CID 42716998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).