4-chloro-N-[6-fluoro-2-methoxy-3-[1-(4-methoxyphenyl)butan-2-ylsulfonylamino]phenyl]quinazoline-8-carboxamide

C27H26ClFN4O5S — CID 89372867

IUPAC4-chloro-N-[6-fluoro-2-methoxy-3-[1-(4-methoxyphenyl)butan-2-ylsulfonylamino]phenyl]quinazoline-8-carboxamide
SMILESCCC(Cc1ccc(OC)cc1)S(=O)(=O)Nc1ccc(F)c(NC(=O)c2cccc3c(Cl)ncnc23)c1OC
InChIInChI=1S/C27H26ClFN4O5S/c1-4-18(14-16-8-10-17(37-2)11-9-16)39(35,36)33-22-13-12-21(29)24(25(22)38-3)32-27(34)20-7-5-6-19-23(20)30-15-31-26(19)28/h5-13,15,18,33H,4,14H2,1-3H3,(H,32,34)
InChIKeyBUIZUFUEXYIHBU-UHFFFAOYSA-N
MW573.05 g/mol
LogP5.45
Rot. Bonds10

About 4-chloro-N-[6-fluoro-2-methoxy-3-[1-(4-methoxyphenyl)butan-2-ylsulfonylamino]phenyl]quinazoline-8-carboxamide

4-chloro-N-[6-fluoro-2-methoxy-3-[1-(4-methoxyphenyl)butan-2-ylsulfonylamino]phenyl]quinazoline-8-carboxamide (PubChem CID 89372867) has the molecular formula C27H26ClFN4O5S and a molecular weight of 573.05 g/mol. Its IUPAC name is 4-chloro-N-[6-fluoro-2-methoxy-3-[1-(4-methoxyphenyl)butan-2-ylsulfonylamino]phenyl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[6-fluoro-2-methoxy-3-[1-(4-methoxyphenyl)butan-2-ylsulfonylamino]phenyl]quinazoline-8-carboxamide
PubChem CID89372867
Molecular FormulaC27H26ClFN4O5S
Molecular Weight573.05 g/mol
Exact Mass572.13
IUPAC Name4-chloro-N-[6-fluoro-2-methoxy-3-[1-(4-methoxyphenyl)butan-2-ylsulfonylamino]phenyl]quinazoline-8-carboxamide
SMILESCCC(Cc1ccc(OC)cc1)S(=O)(=O)Nc1ccc(F)c(NC(=O)c2cccc3c(Cl)ncnc23)c1OC
InChIInChI=1S/C27H26ClFN4O5S/c1-4-18(14-16-8-10-17(37-2)11-9-16)39(35,36)33-22-13-12-21(29)24(25(22)38-3)32-27(34)20-7-5-6-19-23(20)30-15-31-26(19)28/h5-13,15,18,33H,4,14H2,1-3H3,(H,32,34)
InChIKeyBUIZUFUEXYIHBU-UHFFFAOYSA-N
XLogP5.45
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.05
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-chloro-N-[6-fluoro-2-methoxy-3-[1-(4-methoxyphenyl)butan-2-ylsulfonylamino]phenyl]quinazoline-8-carboxamide with MolForge

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Related Compounds

4-chloro-8-[[6-fluoro-2-methoxy-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]quinazoline
CID 86675694
N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]-4-methylquinazoline-8-carboxamide
CID 67042873
N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
CID 163272171
4-chloro-7-[[2,6-difluoro-3-[4-(4-methoxyphenyl)butyl-sulfinatoamino]phenyl]carbamoyl]thieno[3,2-d]pyrimidine
CID 86666979
2-chloro-N-[2-fluoro-4-[(4-methoxyphenyl)methylsulfamoyl]phenyl]benzamide
CID 18892919
N-(2,6-difluorophenyl)-4-[2-(4-methoxyphenyl)ethylamino]pyridine-2-carboxamide
CID 109214633
4-amino-N-[6-chloro-3-(propylsulfonylamino)-2-[2-tri(propan-2-yl)silylethynyl]phenyl]quinazoline-8-carboxamide
CID 71208000
2-[(2,6-difluorophenyl)sulfonylamino]-N-(4-methoxyphenyl)benzamide
CID 29425469
4-amino-N-[2,6-dichloro-3-(dimethylcarbamoyl)-5-methoxyphenyl]quinazoline-8-carboxamide
CID 25182203
3-(2-fluorophenyl)-1-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-1-methylurea
CID 52505851
(3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid
CID 151455442
6-N-(2,6-difluorophenyl)-2-N-(4-methoxyphenyl)pyridine-2,6-dicarboxamide
CID 109100970

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[6-fluoro-2-methoxy-3-[1-(4-methoxyphenyl)butan-2-ylsulfonylamino]phenyl]quinazoline-8-carboxamide?
The IUPAC name of 4-chloro-N-[6-fluoro-2-methoxy-3-[1-(4-methoxyphenyl)butan-2-ylsulfonylamino]phenyl]quinazoline-8-carboxamide (CID 89372867) is 4-chloro-N-[6-fluoro-2-methoxy-3-[1-(4-methoxyphenyl)butan-2-ylsulfonylamino]phenyl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-chloro-N-[6-fluoro-2-methoxy-3-[1-(4-methoxyphenyl)butan-2-ylsulfonylamino]phenyl]quinazoline-8-carboxamide?
The canonical SMILES for 4-chloro-N-[6-fluoro-2-methoxy-3-[1-(4-methoxyphenyl)butan-2-ylsulfonylamino]phenyl]quinazoline-8-carboxamide is CCC(Cc1ccc(OC)cc1)S(=O)(=O)Nc1ccc(F)c(NC(=O)c2cccc3c(Cl)ncnc23)c1OC.
What is the InChIKey of 4-chloro-N-[6-fluoro-2-methoxy-3-[1-(4-methoxyphenyl)butan-2-ylsulfonylamino]phenyl]quinazoline-8-carboxamide?
The InChIKey is BUIZUFUEXYIHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O5S/c1-4-18(14-16-8-10-17(37-2)11-9-16)39(35,36)33-22-13-12-21(29)24(25(22)38-3)32-27(34)20-7-5-6-19-23(20)30-15-31-26(19)28/h5-13,15,18,33H,4,14H2,1-3H3,(H,32,34).
What are the key properties of 4-chloro-N-[6-fluoro-2-methoxy-3-[1-(4-methoxyphenyl)butan-2-ylsulfonylamino]phenyl]quinazoline-8-carboxamide?
4-chloro-N-[6-fluoro-2-methoxy-3-[1-(4-methoxyphenyl)butan-2-ylsulfonylamino]phenyl]quinazoline-8-carboxamide has a molecular weight of 573.05 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[6-fluoro-2-methoxy-3-[1-(4-methoxyphenyl)butan-2-ylsulfonylamino]phenyl]quinazoline-8-carboxamide is sourced from PubChem (CID 89372867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).