4-tert-butyl-N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide

C29H33N3O4S — CID 42715422

IUPAC4-tert-butyl-N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide
SMILESCOCCN(C(C)c1nc2ccccc2c(=O)n1-c1ccccc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H33N3O4S/c1-21(31(19-20-36-5)37(34,35)24-17-15-22(16-18-24)29(2,3)4)27-30-26-14-10-9-13-25(26)28(33)32(27)23-11-7-6-8-12-23/h6-18,21H,19-20H2,1-5H3
InChIKeyMUFTWZPWMVSEOL-UHFFFAOYSA-N
MW519.67 g/mol
LogP5.08
Rot. Bonds8

About 4-tert-butyl-N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide

4-tert-butyl-N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide (PubChem CID 42715422) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is 4-tert-butyl-N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide
PubChem CID42715422
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC Name4-tert-butyl-N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide
SMILESCOCCN(C(C)c1nc2ccccc2c(=O)n1-c1ccccc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H33N3O4S/c1-21(31(19-20-36-5)37(34,35)24-17-15-22(16-18-24)29(2,3)4)27-30-26-14-10-9-13-25(26)28(33)32(27)23-11-7-6-8-12-23/h6-18,21H,19-20H2,1-5H3
InChIKeyMUFTWZPWMVSEOL-UHFFFAOYSA-N
XLogP5.08
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butyl-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-pentylbenzenesulfonamide
CID 42720845
4-methoxy-N-(2-methylpropyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide
CID 42715475
N-ethyl-4-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 42718013
4-fluoro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-pentylbenzenesulfonamide
CID 3572587
4-methoxy-N-[1-(3-naphthalen-2-yl-4-oxoquinazolin-2-yl)ethyl]-N-propylbenzenesulfonamide
CID 42720812
4-tert-butyl-N-[1-[3-[4-(2-methoxyphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 66690041
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methylbutyl)benzenesulfonamide
CID 3392926
4-methoxy-N-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide
CID 66689067
N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 42720468
4-chloro-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)-3-nitrobenzenesulfonamide
CID 3921568
4-tert-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 10196000
4-tert-butyl-N-methyl-N-[1-[4-oxo-3-[4-(2-piperidin-1-ylethoxy)phenyl]quinazolin-2-yl]ethyl]benzenesulfonamide
CID 66689264

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide (CID 42715422) is 4-tert-butyl-N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide is COCCN(C(C)c1nc2ccccc2c(=O)n1-c1ccccc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide?
The InChIKey is MUFTWZPWMVSEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-21(31(19-20-36-5)37(34,35)24-17-15-22(16-18-24)29(2,3)4)27-30-26-14-10-9-13-25(26)28(33)32(27)23-11-7-6-8-12-23/h6-18,21H,19-20H2,1-5H3.
What are the key properties of 4-tert-butyl-N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide?
4-tert-butyl-N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide has a molecular weight of 519.67 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 42715422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).