2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide

C27H25F2N5O4S — CID 58457233

IUPAC2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCCN(CCO)S(=O)(=O)c1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C27H25F2N5O4S/c1-2-34(9-10-35)39(37,38)24-13-22(29)21(28)12-19(24)16-7-8-23-20(11-16)25(32-27(30)31-23)26(36)33-14-17-5-3-4-6-18(17)15-33/h3-8,11-13,35H,2,9-10,14-15H2,1H3,(H2,30,31,32)
InChIKeyQKVFJOBKEIEOAL-UHFFFAOYSA-N
MW553.59 g/mol
LogP3.32
Rot. Bonds7

About 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide

2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 58457233) has the molecular formula C27H25F2N5O4S and a molecular weight of 553.59 g/mol. Its IUPAC name is 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID58457233
Molecular FormulaC27H25F2N5O4S
Molecular Weight553.59 g/mol
Exact Mass553.16
IUPAC Name2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
SMILESCCN(CCO)S(=O)(=O)c1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C27H25F2N5O4S/c1-2-34(9-10-35)39(37,38)24-13-22(29)21(28)12-19(24)16-7-8-23-20(11-16)25(32-27(30)31-23)26(36)33-14-17-5-3-4-6-18(17)15-33/h3-8,11-13,35H,2,9-10,14-15H2,1H3,(H2,30,31,32)
InChIKeyQKVFJOBKEIEOAL-UHFFFAOYSA-N
XLogP3.32
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 53.32
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-4,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide (CID 58457233) is 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide is CCN(CCO)S(=O)(=O)c1cc(F)c(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-4,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is QKVFJOBKEIEOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O4S/c1-2-34(9-10-35)39(37,38)24-13-22(29)21(28)12-19(24)16-7-8-23-20(11-16)25(32-27(30)31-23)26(36)33-14-17-5-3-4-6-18(17)15-33/h3-8,11-13,35H,2,9-10,14-15H2,1H3,(H2,30,31,32).
What are the key properties of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide?
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethyl-4,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 553.59 g/mol, XLogP of 3.32, 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-4,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 58457233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).