5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxybenzenesulfonamide

C30H26F2N4O4S — CID 86578333

IUPAC5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2ccc3nc(N)n(-c4ccccc4C(C)C)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C30H26F2N4O4S/c1-17(2)21-6-4-5-7-26(21)36-29(37)22-14-18(8-11-24(22)34-30(36)33)19-9-13-27(40-3)28(15-19)41(38,39)35-25-12-10-20(31)16-23(25)32/h4-17,35H,1-3H3,(H2,33,34)
InChIKeySYHAWWNXTJGVEP-UHFFFAOYSA-N
MW576.63 g/mol
LogP5.85
Rot. Bonds7

About 5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxybenzenesulfonamide

5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxybenzenesulfonamide (PubChem CID 86578333) has the molecular formula C30H26F2N4O4S and a molecular weight of 576.63 g/mol. Its IUPAC name is 5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxybenzenesulfonamide
PubChem CID86578333
Molecular FormulaC30H26F2N4O4S
Molecular Weight576.63 g/mol
Exact Mass576.16
IUPAC Name5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(-c2ccc3nc(N)n(-c4ccccc4C(C)C)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C30H26F2N4O4S/c1-17(2)21-6-4-5-7-26(21)36-29(37)22-14-18(8-11-24(22)34-30(36)33)19-9-13-27(40-3)28(15-19)41(38,39)35-25-12-10-20(31)16-23(25)32/h4-17,35H,1-3H3,(H2,33,34)
InChIKeySYHAWWNXTJGVEP-UHFFFAOYSA-N
XLogP5.85
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.63
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-amino-3-(2-methylphenyl)-4-oxoquinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxybenzenesulfonamide
CID 86578332
2-amino-5-[2-amino-3-(2-chlorophenyl)-4-oxoquinazolin-6-yl]-N-(2,4-difluorophenyl)pyridine-3-sulfonamide
CID 67982451
N-[5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-2-methoxyphenyl]-2-methylbenzenesulfonamide
CID 86578259
N-[5-[2-amino-3-(3-methylphenyl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 57406339
5-fluoro-2-methoxy-N-(2-propan-2-yloxyphenyl)benzenesulfonamide
CID 53288956
N-[5-[2-amino-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 123650636
5-[2-amino-3-(4-morpholin-4-ylphenyl)-4-oxoquinazolin-6-yl]-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide
CID 67985545
N-[5-[2-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 57406700
N-(2,4-difluorophenyl)-2-methoxy-5-methylbenzenesulfonamide
CID 2981983
2-amino-6-(5,6-dimethoxy-3-pyridinyl)-3-phenylquinazolin-4-one
CID 67982499
N-[5-[2-amino-3-[3-(morpholine-4-carbonyl)phenyl]-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 57406167
5-(2-amino-4-oxo-3-phenylquinazolin-6-yl)-N-(1-imino-3-methyliminopropan-2-yl)-2-methoxypyridine-3-sulfonamide
CID 123757985

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxybenzenesulfonamide (CID 86578333) is 5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxybenzenesulfonamide is COc1ccc(-c2ccc3nc(N)n(-c4ccccc4C(C)C)c(=O)c3c2)cc1S(=O)(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxybenzenesulfonamide?
The InChIKey is SYHAWWNXTJGVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O4S/c1-17(2)21-6-4-5-7-26(21)36-29(37)22-14-18(8-11-24(22)34-30(36)33)19-9-13-27(40-3)28(15-19)41(38,39)35-25-12-10-20(31)16-23(25)32/h4-17,35H,1-3H3,(H2,33,34).
What are the key properties of 5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxybenzenesulfonamide?
5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxybenzenesulfonamide has a molecular weight of 576.63 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-4-oxo-3-(2-propan-2-ylphenyl)quinazolin-6-yl]-N-(2,4-difluorophenyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 86578333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).