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

C28H30N6O3S — CID 46701953

IUPAC2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[1-(dimethylamino)propan-2-yl]benzenesulfonamide
SMILESCC(CN(C)C)NS(=O)(=O)c1ccccc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C28H30N6O3S/c1-18(15-33(2)3)32-38(36,37)25-11-7-6-10-22(25)19-12-13-24-23(14-19)26(31-28(29)30-24)27(35)34-16-20-8-4-5-9-21(20)17-34/h4-14,18,32H,15-17H2,1-3H3,(H2,29,30,31)
InChIKeyZIWNRONIGNCUPE-UHFFFAOYSA-N
MW530.65 g/mol
LogP3.26
Rot. Bonds7

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

2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[1-(dimethylamino)propan-2-yl]benzenesulfonamide (PubChem CID 46701953) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[1-(dimethylamino)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[1-(dimethylamino)propan-2-yl]benzenesulfonamide
PubChem CID46701953
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC Name2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[1-(dimethylamino)propan-2-yl]benzenesulfonamide
SMILESCC(CN(C)C)NS(=O)(=O)c1ccccc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C28H30N6O3S/c1-18(15-33(2)3)32-38(36,37)25-11-7-6-10-22(25)19-12-13-24-23(14-19)26(31-28(29)30-24)27(35)34-16-20-8-4-5-9-21(20)17-34/h4-14,18,32H,15-17H2,1-3H3,(H2,29,30,31)
InChIKeyZIWNRONIGNCUPE-UHFFFAOYSA-N
XLogP3.26
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 53.26
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-[1-(dimethylamino)propan-2-yl]benzenesulfonamide?
The IUPAC name of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[1-(dimethylamino)propan-2-yl]benzenesulfonamide (CID 46701953) is 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[1-(dimethylamino)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[1-(dimethylamino)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[1-(dimethylamino)propan-2-yl]benzenesulfonamide is CC(CN(C)C)NS(=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-[1-(dimethylamino)propan-2-yl]benzenesulfonamide?
The InChIKey is ZIWNRONIGNCUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-18(15-33(2)3)32-38(36,37)25-11-7-6-10-22(25)19-12-13-24-23(14-19)26(31-28(29)30-24)27(35)34-16-20-8-4-5-9-21(20)17-34/h4-14,18,32H,15-17H2,1-3H3,(H2,29,30,31).
What are the key properties of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[1-(dimethylamino)propan-2-yl]benzenesulfonamide?
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-[1-(dimethylamino)propan-2-yl]benzenesulfonamide has a molecular weight of 530.65 g/mol, XLogP of 3.26, 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-[1-(dimethylamino)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 46701953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).