(E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide

C30H32N6O4S — CID 134156816

IUPAC(E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)c2cc1NC(=O)/C=C/CN1CCCC1
InChIInChI=1S/C30H32N6O4S/c1-2-40-28-20-26-25(19-27(28)34-29(37)11-8-18-36-16-6-7-17-36)30(32-21-31-26)33-22-12-14-23(15-13-22)35-41(38,39)24-9-4-3-5-10-24/h3-5,8-15,19-21,35H,2,6-7,16-18H2,1H3,(H,34,37)(H,31,32,33)/b11-8+
InChIKeyOCPAAPUDKSPSJT-DHZHZOJOSA-N
MW572.69 g/mol
LogP5.16
Rot. Bonds11

About (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide

(E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide (PubChem CID 134156816) has the molecular formula C30H32N6O4S and a molecular weight of 572.69 g/mol. Its IUPAC name is (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide
PubChem CID134156816
Molecular FormulaC30H32N6O4S
Molecular Weight572.69 g/mol
Exact Mass572.22
IUPAC Name(E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)c2cc1NC(=O)/C=C/CN1CCCC1
InChIInChI=1S/C30H32N6O4S/c1-2-40-28-20-26-25(19-27(28)34-29(37)11-8-18-36-16-6-7-17-36)30(32-21-31-26)33-22-12-14-23(15-13-22)35-41(38,39)24-9-4-3-5-10-24/h3-5,8-15,19-21,35H,2,6-7,16-18H2,1H3,(H,34,37)(H,31,32,33)/b11-8+
InChIKeyOCPAAPUDKSPSJT-DHZHZOJOSA-N
XLogP5.16
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-pyrrolidin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide (CID 134156816) is (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide is CCOc1cc2ncnc(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)c2cc1NC(=O)/C=C/CN1CCCC1.
What is the InChIKey of (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide?
The InChIKey is OCPAAPUDKSPSJT-DHZHZOJOSA-N. The full InChI is InChI=1S/C30H32N6O4S/c1-2-40-28-20-26-25(19-27(28)34-29(37)11-8-18-36-16-6-7-17-36)30(32-21-31-26)33-22-12-14-23(15-13-22)35-41(38,39)24-9-4-3-5-10-24/h3-5,8-15,19-21,35H,2,6-7,16-18H2,1H3,(H,34,37)(H,31,32,33)/b11-8+.
What are the key properties of (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide?
(E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide has a molecular weight of 572.69 g/mol, XLogP of 5.16, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-(benzenesulfonamido)anilino]-7-ethoxyquinazolin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide is sourced from PubChem (CID 134156816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).