N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-4-methoxy-3-methylbenzenesulfonamide

C23H21FN4O3S — CID 163369397

IUPACN-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCNc1ncc2cc(-c3cccc(NS(=O)(=O)c4ccc(OC)c(C)c4)c3F)ccc2n1
InChIInChI=1S/C23H21FN4O3S/c1-14-11-17(8-10-21(14)31-3)32(29,30)28-20-6-4-5-18(22(20)24)15-7-9-19-16(12-15)13-26-23(25-2)27-19/h4-13,28H,1-3H3,(H,25,26,27)
InChIKeyGZASHIDOMINMCW-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.60
Rot. Bonds6

About N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-4-methoxy-3-methylbenzenesulfonamide

N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-4-methoxy-3-methylbenzenesulfonamide (PubChem CID 163369397) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-4-methoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-4-methoxy-3-methylbenzenesulfonamide
PubChem CID163369397
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC NameN-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCNc1ncc2cc(-c3cccc(NS(=O)(=O)c4ccc(OC)c(C)c4)c3F)ccc2n1
InChIInChI=1S/C23H21FN4O3S/c1-14-11-17(8-10-21(14)31-3)32(29,30)28-20-6-4-5-18(22(20)24)15-7-9-19-16(12-15)13-26-23(25-2)27-19/h4-13,28H,1-3H3,(H,25,26,27)
InChIKeyGZASHIDOMINMCW-UHFFFAOYSA-N
XLogP4.60
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-4-methoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-4-methoxy-3-methylbenzenesulfonamide (CID 163369397) is N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-4-methoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-4-methoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-4-methoxy-3-methylbenzenesulfonamide is CNc1ncc2cc(-c3cccc(NS(=O)(=O)c4ccc(OC)c(C)c4)c3F)ccc2n1.
What is the InChIKey of N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-4-methoxy-3-methylbenzenesulfonamide?
The InChIKey is GZASHIDOMINMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-14-11-17(8-10-21(14)31-3)32(29,30)28-20-6-4-5-18(22(20)24)15-7-9-19-16(12-15)13-26-23(25-2)27-19/h4-13,28H,1-3H3,(H,25,26,27).
What are the key properties of N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-4-methoxy-3-methylbenzenesulfonamide?
N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-4-methoxy-3-methylbenzenesulfonamide has a molecular weight of 452.51 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-[2-(methylamino)quinazolin-6-yl]phenyl]-4-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 163369397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).