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

C34H35N3O4S — CID 66690041

IUPAC4-tert-butyl-N-[1-[3-[4-(2-methoxyphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
SMILESCOc1ccccc1-c1ccc(-n2c(C(C)N(C)S(=O)(=O)c3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C34H35N3O4S/c1-23(36(5)42(39,40)27-21-17-25(18-22-27)34(2,3)4)32-35-30-13-9-7-12-29(30)33(38)37(32)26-19-15-24(16-20-26)28-11-8-10-14-31(28)41-6/h7-23H,1-6H3
InChIKeyBDPZPBQOTPTMRN-UHFFFAOYSA-N
MW581.74 g/mol
LogP6.74
Rot. Bonds7

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

4-tert-butyl-N-[1-[3-[4-(2-methoxyphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide (PubChem CID 66690041) has the molecular formula C34H35N3O4S and a molecular weight of 581.74 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[3-[4-(2-methoxyphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[3-[4-(2-methoxyphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
PubChem CID66690041
Molecular FormulaC34H35N3O4S
Molecular Weight581.74 g/mol
Exact Mass581.23
IUPAC Name4-tert-butyl-N-[1-[3-[4-(2-methoxyphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
SMILESCOc1ccccc1-c1ccc(-n2c(C(C)N(C)S(=O)(=O)c3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C34H35N3O4S/c1-23(36(5)42(39,40)27-21-17-25(18-22-27)34(2,3)4)32-35-30-13-9-7-12-29(30)33(38)37(32)26-19-15-24(16-20-26)28-11-8-10-14-31(28)41-6/h7-23H,1-6H3
InChIKeyBDPZPBQOTPTMRN-UHFFFAOYSA-N
XLogP6.74
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butyl-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 10196000
4-methoxy-N-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide
CID 66689067
N-methyl-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]-4-phenylbenzenesulfonamide
CID 66689029
4-methoxy-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 42720890
4-tert-butyl-N-[1-[3-(4-methoxyphenyl)-4-oxo-6-thiophen-2-ylquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide
CID 66689293
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
2-tert-butyl-N-methyl-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]benzenesulfonamide
CID 67073461
4-tert-butyl-N-(2-methoxyethyl)-N-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]benzenesulfonamide
CID 42715422
N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylnaphthalene-2-sulfonamide
CID 42720888
N-[1-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-propan-2-ylbenzenesulfonamide
CID 10289039
N-[1-[8-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-4-phenylbenzenesulfonamide
CID 10128921

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[3-[4-(2-methoxyphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[1-[3-[4-(2-methoxyphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide (CID 66690041) is 4-tert-butyl-N-[1-[3-[4-(2-methoxyphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[3-[4-(2-methoxyphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[1-[3-[4-(2-methoxyphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide is COc1ccccc1-c1ccc(-n2c(C(C)N(C)S(=O)(=O)c3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 4-tert-butyl-N-[1-[3-[4-(2-methoxyphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide?
The InChIKey is BDPZPBQOTPTMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O4S/c1-23(36(5)42(39,40)27-21-17-25(18-22-27)34(2,3)4)32-35-30-13-9-7-12-29(30)33(38)37(32)26-19-15-24(16-20-26)28-11-8-10-14-31(28)41-6/h7-23H,1-6H3.
What are the key properties of 4-tert-butyl-N-[1-[3-[4-(2-methoxyphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide?
4-tert-butyl-N-[1-[3-[4-(2-methoxyphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide has a molecular weight of 581.74 g/mol, XLogP of 6.74, 7 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-[4-(2-methoxyphenyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 66690041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).