2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethylbenzenesulfonamide

C25H23N5O3S — CID 46701818

IUPAC2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccccc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C25H23N5O3S/c1-2-27-34(32,33)22-10-6-5-9-19(22)16-11-12-21-20(13-16)23(29-25(26)28-21)24(31)30-14-17-7-3-4-8-18(17)15-30/h3-13,27H,2,14-15H2,1H3,(H2,26,28,29)
InChIKeyHVWFWKXVODRFSW-UHFFFAOYSA-N
MW473.56 g/mol
LogP3.33
Rot. Bonds5

About 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethylbenzenesulfonamide

2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethylbenzenesulfonamide (PubChem CID 46701818) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethylbenzenesulfonamide
PubChem CID46701818
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccccc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C25H23N5O3S/c1-2-27-34(32,33)22-10-6-5-9-19(22)16-11-12-21-20(13-16)23(29-25(26)28-21)24(31)30-14-17-7-3-4-8-18(17)15-30/h3-13,27H,2,14-15H2,1H3,(H2,26,28,29)
InChIKeyHVWFWKXVODRFSW-UHFFFAOYSA-N
XLogP3.33
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-ethylbenzenesulfonamide?
The IUPAC name of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethylbenzenesulfonamide (CID 46701818) is 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccccc1-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-ethylbenzenesulfonamide?
The InChIKey is HVWFWKXVODRFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-2-27-34(32,33)22-10-6-5-9-19(22)16-11-12-21-20(13-16)23(29-25(26)28-21)24(31)30-14-17-7-3-4-8-18(17)15-30/h3-13,27H,2,14-15H2,1H3,(H2,26,28,29).
What are the key properties of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethylbenzenesulfonamide?
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-ethylbenzenesulfonamide has a molecular weight of 473.56 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-ethylbenzenesulfonamide is sourced from PubChem (CID 46701818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).