N-[[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]-3H-furan-2-yl]methyl]-N-ethylethanesulfonamide

C30H29ClF2N4O4S — CID 22018149

About N-[[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]-3H-furan-2-yl]methyl]-N-ethylethanesulfonamide

N-[[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]-3H-furan-2-yl]methyl]-N-ethylethanesulfonamide (PubChem CID 22018149) has the molecular formula C30H29ClF2N4O4S and a molecular weight of 615.10 g/mol. Its IUPAC name is N-[[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]-3H-furan-2-yl]methyl]-N-ethylethanesulfonamide.

Molecular Properties

• Compound Name: N-[[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]-3H-furan-2-yl]methyl]-N-ethylethanesulfonamide
• PubChem CID: 22018149
• Molecular Formula: C30H29ClF2N4O4S
• Molecular Weight: 615.10 g/mol
• Exact Mass: 614.16
• IUPAC Name: N-[[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]-3H-furan-2-yl]methyl]-N-ethylethanesulfonamide
• SMILES: CCN(CC1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)CC=CO1)S(=O)(=O)CC
• InChI: InChI=1S/C30H29ClF2N4O4S/c1-3-37(42(38,39)4-2)18-30(11-6-12-41-30)24-15-23-27(16-26(24)33)34-19-35-29(23)36-22-9-10-28(25(31)14-22)40-17-20-7-5-8-21(32)13-20/h5-10,12-16,19H,3-4,11,17-18H2,1-2H3,(H,34,35,36)
• InChIKey: UXOIJVWZFPGRJF-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.10
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]-3H-furan-2-yl]methyl]-N-ethylethanesulfonamide?

The IUPAC name of N-[[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]-3H-furan-2-yl]methyl]-N-ethylethanesulfonamide (CID 22018149) is N-[[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]-3H-furan-2-yl]methyl]-N-ethylethanesulfonamide.

What is the SMILES notation for N-[[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]-3H-furan-2-yl]methyl]-N-ethylethanesulfonamide?

The canonical SMILES for N-[[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]-3H-furan-2-yl]methyl]-N-ethylethanesulfonamide is CCN(CC1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)CC=CO1)S(=O)(=O)CC.

What is the InChIKey of N-[[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]-3H-furan-2-yl]methyl]-N-ethylethanesulfonamide?

The InChIKey is UXOIJVWZFPGRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N4O4S/c1-3-37(42(38,39)4-2)18-30(11-6-12-41-30)24-15-23-27(16-26(24)33)34-19-35-29(23)36-22-9-10-28(25(31)14-22)40-17-20-7-5-8-21(32)13-20/h5-10,12-16,19H,3-4,11,17-18H2,1-2H3,(H,34,35,36).

What are the key properties of N-[[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]-3H-furan-2-yl]methyl]-N-ethylethanesulfonamide?

N-[[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]-3H-furan-2-yl]methyl]-N-ethylethanesulfonamide has a molecular weight of 615.10 g/mol, XLogP of 6.68, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-fluoroquinazolin-6-yl]-3H-furan-2-yl]methyl]-N-ethylethanesulfonamide is sourced from PubChem (CID 22018149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).