4-tert-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide

C28H31N3O4S — CID 10196000

IUPAC4-tert-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
SMILESCOc1ccccc1-n1c(C(C)N(C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C28H31N3O4S/c1-19(30(5)36(33,34)21-17-15-20(16-18-21)28(2,3)4)26-29-23-12-8-7-11-22(23)27(32)31(26)24-13-9-10-14-25(24)35-6/h7-19H,1-6H3
InChIKeyVRKBIHWGOYHASA-UHFFFAOYSA-N
MW505.64 g/mol
LogP5.07
Rot. Bonds6

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

4-tert-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide (PubChem CID 10196000) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
PubChem CID10196000
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name4-tert-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
SMILESCOc1ccccc1-n1c(C(C)N(C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)nc2ccccc2c1=O
InChIInChI=1S/C28H31N3O4S/c1-19(30(5)36(33,34)21-17-15-20(16-18-21)28(2,3)4)26-29-23-12-8-7-11-22(23)27(32)31(26)24-13-9-10-14-25(24)35-6/h7-19H,1-6H3
InChIKeyVRKBIHWGOYHASA-UHFFFAOYSA-N
XLogP5.07
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 42720890
N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylnaphthalene-2-sulfonamide
CID 42720888
4-tert-butyl-N-[1-[3-[4-(2-methoxyphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 66690041
4-methoxy-N-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide
CID 66689067
4-fluoro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-methylbenzenesulfonamide
CID 42723013
2-[1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 42722371
N-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-4-phenylbenzenesulfonamide
CID 66689029
4-tert-butyl-N-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 66689326
4-tert-butyl-N-methyl-N-[1-[4-oxo-3-[4-(2-piperidin-1-ylethoxy)phenyl]quinazolin-2-yl]ethyl]benzenesulfonamide
CID 66689264
N-[1-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-propan-2-ylbenzenesulfonamide
CID 10289039
4-tert-butyl-N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide
CID 42715422
4-chloro-N-[1-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 42720229

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide (CID 10196000) is 4-tert-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide is COc1ccccc1-n1c(C(C)N(C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)nc2ccccc2c1=O.
What is the InChIKey of 4-tert-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide?
The InChIKey is VRKBIHWGOYHASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-19(30(5)36(33,34)21-17-15-20(16-18-21)28(2,3)4)26-29-23-12-8-7-11-22(23)27(32)31(26)24-13-9-10-14-25(24)35-6/h7-19H,1-6H3.
What are the key properties of 4-tert-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide?
4-tert-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide has a molecular weight of 505.64 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 10196000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).