2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide

C27H26FN5O4S — CID 46701759

IUPAC2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCCN(CCO)S(=O)(=O)c1ccc(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C27H26FN5O4S/c1-2-33(11-12-34)38(36,37)24-10-8-20(28)14-21(24)17-7-9-23-22(13-17)25(31-27(29)30-23)26(35)32-15-18-5-3-4-6-19(18)16-32/h3-10,13-14,34H,2,11-12,15-16H2,1H3,(H2,29,30,31)
InChIKeyZPMOXWGGDDPBAL-UHFFFAOYSA-N
MW535.60 g/mol
LogP3.18
Rot. Bonds7

About 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide

2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 46701759) has the molecular formula C27H26FN5O4S and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID46701759
Molecular FormulaC27H26FN5O4S
Molecular Weight535.60 g/mol
Exact Mass535.17
IUPAC Name2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCCN(CCO)S(=O)(=O)c1ccc(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C27H26FN5O4S/c1-2-33(11-12-34)38(36,37)24-10-8-20(28)14-21(24)17-7-9-23-22(13-17)25(31-27(29)30-23)26(35)32-15-18-5-3-4-6-19(18)16-32/h3-10,13-14,34H,2,11-12,15-16H2,1H3,(H2,29,30,31)
InChIKeyZPMOXWGGDDPBAL-UHFFFAOYSA-N
XLogP3.18
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide (CID 46701759) is 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide is CCN(CCO)S(=O)(=O)c1ccc(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.
What is the InChIKey of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is ZPMOXWGGDDPBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4S/c1-2-33(11-12-34)38(36,37)24-10-8-20(28)14-21(24)17-7-9-23-22(13-17)25(31-27(29)30-23)26(35)32-15-18-5-3-4-6-19(18)16-32/h3-10,13-14,34H,2,11-12,15-16H2,1H3,(H2,29,30,31).
What are the key properties of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide?
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 535.60 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 46701759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).