(E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide

C30H32N6O5S — CID 134154721

IUPAC(E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)c2cc1NC(=O)/C=C/CN1CCOCC1
InChIInChI=1S/C30H32N6O5S/c1-2-41-28-20-26-25(19-27(28)34-29(37)9-6-14-36-15-17-40-18-16-36)30(32-21-31-26)33-22-10-12-23(13-11-22)35-42(38,39)24-7-4-3-5-8-24/h3-13,19-21,35H,2,14-18H2,1H3,(H,34,37)(H,31,32,33)/b9-6+
InChIKeyJEXCBQDTESMXHL-RMKNXTFCSA-N
MW588.69 g/mol
LogP4.40
Rot. Bonds11

About (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide

(E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide (PubChem CID 134154721) has the molecular formula C30H32N6O5S and a molecular weight of 588.69 g/mol. Its IUPAC name is (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
PubChem CID134154721
Molecular FormulaC30H32N6O5S
Molecular Weight588.69 g/mol
Exact Mass588.22
IUPAC Name(E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)c2cc1NC(=O)/C=C/CN1CCOCC1
InChIInChI=1S/C30H32N6O5S/c1-2-41-28-20-26-25(19-27(28)34-29(37)9-6-14-36-15-17-40-18-16-36)30(32-21-31-26)33-22-10-12-23(13-11-22)35-42(38,39)24-7-4-3-5-8-24/h3-13,19-21,35H,2,14-18H2,1H3,(H,34,37)(H,31,32,33)/b9-6+
InChIKeyJEXCBQDTESMXHL-RMKNXTFCSA-N
XLogP4.40
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.69
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide?
The IUPAC name of (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide (CID 134154721) is (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide?
The canonical SMILES for (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide is CCOc1cc2ncnc(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)c2cc1NC(=O)/C=C/CN1CCOCC1.
What is the InChIKey of (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide?
The InChIKey is JEXCBQDTESMXHL-RMKNXTFCSA-N. The full InChI is InChI=1S/C30H32N6O5S/c1-2-41-28-20-26-25(19-27(28)34-29(37)9-6-14-36-15-17-40-18-16-36)30(32-21-31-26)33-22-10-12-23(13-11-22)35-42(38,39)24-7-4-3-5-8-24/h3-13,19-21,35H,2,14-18H2,1H3,(H,34,37)(H,31,32,33)/b9-6+.
What are the key properties of (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide?
(E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide has a molecular weight of 588.69 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 134154721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).