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

C26H25N5O4S — CID 46701881

IUPAC2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
SMILESCN(CCO)S(=O)(=O)c1ccccc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C26H25N5O4S/c1-30(12-13-32)36(34,35)23-9-5-4-8-20(23)17-10-11-22-21(14-17)24(29-26(27)28-22)25(33)31-15-18-6-2-3-7-19(18)16-31/h2-11,14,32H,12-13,15-16H2,1H3,(H2,27,28,29)
InChIKeyLQBJYXNNSRDZDY-UHFFFAOYSA-N
MW503.58 g/mol
LogP2.65
Rot. Bonds6

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

2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide (PubChem CID 46701881) has the molecular formula C26H25N5O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
PubChem CID46701881
Molecular FormulaC26H25N5O4S
Molecular Weight503.58 g/mol
Exact Mass503.16
IUPAC Name2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
SMILESCN(CCO)S(=O)(=O)c1ccccc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C26H25N5O4S/c1-30(12-13-32)36(34,35)23-9-5-4-8-20(23)17-10-11-22-21(14-17)24(29-26(27)28-22)25(33)31-15-18-6-2-3-7-19(18)16-31/h2-11,14,32H,12-13,15-16H2,1H3,(H2,27,28,29)
InChIKeyLQBJYXNNSRDZDY-UHFFFAOYSA-N
XLogP2.65
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 52.65
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-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide (CID 46701881) is 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide is CN(CCO)S(=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-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
The InChIKey is LQBJYXNNSRDZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S/c1-30(12-13-32)36(34,35)23-9-5-4-8-20(23)17-10-11-22-21(14-17)24(29-26(27)28-22)25(33)31-15-18-6-2-3-7-19(18)16-31/h2-11,14,32H,12-13,15-16H2,1H3,(H2,27,28,29).
What are the key properties of 2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
2-[2-amino-4-(1,3-dihydroisoindole-2-carbonyl)quinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide has a molecular weight of 503.58 g/mol, XLogP of 2.65, 6 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-(2-hydroxyethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 46701881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).