4-tert-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbenzenesulfonamide

C35H39N3O3S — CID 42720845

IUPAC4-tert-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbenzenesulfonamide
SMILESCCCCCN(C(C)c1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C35H39N3O3S/c1-6-7-12-23-37(42(40,41)30-21-18-28(19-22-30)35(3,4)5)25(2)33-36-32-16-11-10-15-31(32)34(39)38(33)29-20-17-26-13-8-9-14-27(26)24-29/h8-11,13-22,24-25H,6-7,12,23H2,1-5H3
InChIKeyRKYZTFPXXUFUIN-UHFFFAOYSA-N
MW581.78 g/mol
LogP7.78
Rot. Bonds9

About 4-tert-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbenzenesulfonamide

4-tert-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbenzenesulfonamide (PubChem CID 42720845) has the molecular formula C35H39N3O3S and a molecular weight of 581.78 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbenzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbenzenesulfonamide
PubChem CID42720845
Molecular FormulaC35H39N3O3S
Molecular Weight581.78 g/mol
Exact Mass581.27
IUPAC Name4-tert-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbenzenesulfonamide
SMILESCCCCCN(C(C)c1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C35H39N3O3S/c1-6-7-12-23-37(42(40,41)30-21-18-28(19-22-30)35(3,4)5)25(2)33-36-32-16-11-10-15-31(32)34(39)38(33)29-20-17-26-13-8-9-14-27(26)24-29/h8-11,13-22,24-25H,6-7,12,23H2,1-5H3
InChIKeyRKYZTFPXXUFUIN-UHFFFAOYSA-N
XLogP7.78
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.78
LogP ≤ 57.78
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-methoxy-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-propylbenzenesulfonamide
CID 42720812
4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide
CID 3572587
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
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-ethyl-4-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 42718013
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propylnaphthalene-1-sulfonamide
CID 42721486
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide
CID 3392926
N-hexyl-N-[1-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-2,2-dimethylpropanamide
CID 42717165
3-bromo-N-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]benzamide
CID 4652716
4-methoxy-N-(2-methylpropyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide
CID 42715475

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbenzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbenzenesulfonamide (CID 42720845) is 4-tert-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbenzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbenzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbenzenesulfonamide is CCCCCN(C(C)c1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbenzenesulfonamide?
The InChIKey is RKYZTFPXXUFUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O3S/c1-6-7-12-23-37(42(40,41)30-21-18-28(19-22-30)35(3,4)5)25(2)33-36-32-16-11-10-15-31(32)34(39)38(33)29-20-17-26-13-8-9-14-27(26)24-29/h8-11,13-22,24-25H,6-7,12,23H2,1-5H3.
What are the key properties of 4-tert-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbenzenesulfonamide?
4-tert-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbenzenesulfonamide has a molecular weight of 581.78 g/mol, XLogP of 7.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbenzenesulfonamide is sourced from PubChem (CID 42720845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).