4-[5-(ethenylsulfonylamino)-2-(4-fluoro-2,6-dimethylanilino)phenyl]-N-ethyl-6-methyl-7-oxofuro[2,3-c]pyridine-2-carboxamide

C27H27FN4O5S — CID 146575638

IUPAC4-[5-(ethenylsulfonylamino)-2-(4-fluoro-2,6-dimethylanilino)phenyl]-N-ethyl-6-methyl-7-oxofuro[2,3-c]pyridine-2-carboxamide
SMILESC=CS(=O)(=O)Nc1ccc(Nc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3oc(C(=O)NCC)cc23)c1
InChIInChI=1S/C27H27FN4O5S/c1-6-29-26(33)23-13-20-21(14-32(5)27(34)25(20)37-23)19-12-18(31-38(35,36)7-2)8-9-22(19)30-24-15(3)10-17(28)11-16(24)4/h7-14,30-31H,2,6H2,1,3-5H3,(H,29,33)
InChIKeyBVFDHMWSCJHHKZ-UHFFFAOYSA-N
MW538.60 g/mol
LogP4.93
Rot. Bonds8

About 4-[5-(ethenylsulfonylamino)-2-(4-fluoro-2,6-dimethylanilino)phenyl]-N-ethyl-6-methyl-7-oxofuro[2,3-c]pyridine-2-carboxamide

4-[5-(ethenylsulfonylamino)-2-(4-fluoro-2,6-dimethylanilino)phenyl]-N-ethyl-6-methyl-7-oxofuro[2,3-c]pyridine-2-carboxamide (PubChem CID 146575638) has the molecular formula C27H27FN4O5S and a molecular weight of 538.60 g/mol. Its IUPAC name is 4-[5-(ethenylsulfonylamino)-2-(4-fluoro-2,6-dimethylanilino)phenyl]-N-ethyl-6-methyl-7-oxofuro[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[5-(ethenylsulfonylamino)-2-(4-fluoro-2,6-dimethylanilino)phenyl]-N-ethyl-6-methyl-7-oxofuro[2,3-c]pyridine-2-carboxamide
PubChem CID146575638
Molecular FormulaC27H27FN4O5S
Molecular Weight538.60 g/mol
Exact Mass538.17
IUPAC Name4-[5-(ethenylsulfonylamino)-2-(4-fluoro-2,6-dimethylanilino)phenyl]-N-ethyl-6-methyl-7-oxofuro[2,3-c]pyridine-2-carboxamide
SMILESC=CS(=O)(=O)Nc1ccc(Nc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3oc(C(=O)NCC)cc23)c1
InChIInChI=1S/C27H27FN4O5S/c1-6-29-26(33)23-13-20-21(14-32(5)27(34)25(20)37-23)19-12-18(31-38(35,36)7-2)8-9-22(19)30-24-15(3)10-17(28)11-16(24)4/h7-14,30-31H,2,6H2,1,3-5H3,(H,29,33)
InChIKeyBVFDHMWSCJHHKZ-UHFFFAOYSA-N
XLogP4.93
TPSA122.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-enamide
CID 146574258
N-[4-(4-fluoro-2,6-dimethylanilino)-3-[3-methyl-5-(methylamino)-4-oxo-1-pyridinyl]phenyl]ethenesulfonamide
CID 146575713
N-ethyl-5-[2-(4-fluoro-2,6-dimethylanilino)-5-prop-2-enoylphenyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 146574285
6-[5-(ethenylsulfonylamino)-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-N-ethyl-2-methyl-3-oxopyridazine-4-carboxamide
CID 146575621
N-[4-(4-chloro-3-fluoroanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethenesulfonamide
CID 146575913
N-[4-(4-fluoro-2,6-dimethylanilino)-3-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]prop-2-ynamide
CID 146575659
5-[5-(ethenylsulfonylamino)-2-(2,4,6-trimethylphenoxy)phenyl]-N-ethyl-1-methyl-2-oxopyridine-3-carboxamide
CID 163873125
N-[3-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-4-(2,4,6-trifluoroanilino)phenyl]ethanesulfonamide
CID 134512567
N-[3-(2-methyl-1-oxoisoquinolin-4-yl)-4-[(2,4,6-trimethylphenyl)methyl]phenyl]ethenesulfonamide
CID 163939863
N-[3-[5-(dimethylamino)-1-methyl-6-oxo-3-pyridinyl]-4-(4-methylanilino)phenyl]ethenesulfonamide
CID 146575652
N-[4-(2,4-difluorophenoxy)-3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)phenyl]ethenesulfonamide
CID 157238786
N-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-4-(2,4,6-trimethylphenoxy)phenyl]ethenesulfonamide
CID 163782057

Frequently Asked Questions

What is the IUPAC name of 4-[5-(ethenylsulfonylamino)-2-(4-fluoro-2,6-dimethylanilino)phenyl]-N-ethyl-6-methyl-7-oxofuro[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-[5-(ethenylsulfonylamino)-2-(4-fluoro-2,6-dimethylanilino)phenyl]-N-ethyl-6-methyl-7-oxofuro[2,3-c]pyridine-2-carboxamide (CID 146575638) is 4-[5-(ethenylsulfonylamino)-2-(4-fluoro-2,6-dimethylanilino)phenyl]-N-ethyl-6-methyl-7-oxofuro[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-[5-(ethenylsulfonylamino)-2-(4-fluoro-2,6-dimethylanilino)phenyl]-N-ethyl-6-methyl-7-oxofuro[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-[5-(ethenylsulfonylamino)-2-(4-fluoro-2,6-dimethylanilino)phenyl]-N-ethyl-6-methyl-7-oxofuro[2,3-c]pyridine-2-carboxamide is C=CS(=O)(=O)Nc1ccc(Nc2c(C)cc(F)cc2C)c(-c2cn(C)c(=O)c3oc(C(=O)NCC)cc23)c1.
What is the InChIKey of 4-[5-(ethenylsulfonylamino)-2-(4-fluoro-2,6-dimethylanilino)phenyl]-N-ethyl-6-methyl-7-oxofuro[2,3-c]pyridine-2-carboxamide?
The InChIKey is BVFDHMWSCJHHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O5S/c1-6-29-26(33)23-13-20-21(14-32(5)27(34)25(20)37-23)19-12-18(31-38(35,36)7-2)8-9-22(19)30-24-15(3)10-17(28)11-16(24)4/h7-14,30-31H,2,6H2,1,3-5H3,(H,29,33).
What are the key properties of 4-[5-(ethenylsulfonylamino)-2-(4-fluoro-2,6-dimethylanilino)phenyl]-N-ethyl-6-methyl-7-oxofuro[2,3-c]pyridine-2-carboxamide?
4-[5-(ethenylsulfonylamino)-2-(4-fluoro-2,6-dimethylanilino)phenyl]-N-ethyl-6-methyl-7-oxofuro[2,3-c]pyridine-2-carboxamide has a molecular weight of 538.60 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(ethenylsulfonylamino)-2-(4-fluoro-2,6-dimethylanilino)phenyl]-N-ethyl-6-methyl-7-oxofuro[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 146575638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).