(NE)-N-[10b-hydroxy-4-(2-hydroxyethyl)-2,3-dihydrobenzo[h][1,4]benzoxazin-6-ylidene]-4-ethoxybenzenesulfonamide

C22H24N2O6S — CID 6256739

IUPAC(NE)-N-[10b-hydroxy-4-(2-hydroxyethyl)-2,3-dihydrobenzo[h][1,4]benzoxazin-6-ylidene]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)/N=C2\C=C3N(CCO)CCOC3(O)c3ccccc32)cc1
InChIInChI=1S/C22H24N2O6S/c1-2-29-16-7-9-17(10-8-16)31(27,28)23-20-15-21-22(26,19-6-4-3-5-18(19)20)30-14-12-24(21)11-13-25/h3-10,15,25-26H,2,11-14H2,1H3/b23-20+
InChIKeyKKHIBYJRFPWCEZ-BSYVCWPDSA-N
MW444.51 g/mol
LogP1.63
Rot. Bonds6

About (NE)-N-[10b-hydroxy-4-(2-hydroxyethyl)-2,3-dihydrobenzo[h][1,4]benzoxazin-6-ylidene]-4-ethoxybenzenesulfonamide

(NE)-N-[10b-hydroxy-4-(2-hydroxyethyl)-2,3-dihydrobenzo[h][1,4]benzoxazin-6-ylidene]-4-ethoxybenzenesulfonamide (PubChem CID 6256739) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is (NE)-N-[10b-hydroxy-4-(2-hydroxyethyl)-2,3-dihydrobenzo[h][1,4]benzoxazin-6-ylidene]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[10b-hydroxy-4-(2-hydroxyethyl)-2,3-dihydrobenzo[h][1,4]benzoxazin-6-ylidene]-4-ethoxybenzenesulfonamide
PubChem CID6256739
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name(NE)-N-[10b-hydroxy-4-(2-hydroxyethyl)-2,3-dihydrobenzo[h][1,4]benzoxazin-6-ylidene]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)/N=C2\C=C3N(CCO)CCOC3(O)c3ccccc32)cc1
InChIInChI=1S/C22H24N2O6S/c1-2-29-16-7-9-17(10-8-16)31(27,28)23-20-15-21-22(26,19-6-4-3-5-18(19)20)30-14-12-24(21)11-13-25/h3-10,15,25-26H,2,11-14H2,1H3/b23-20+
InChIKeyKKHIBYJRFPWCEZ-BSYVCWPDSA-N
XLogP1.63
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[10b-hydroxy-4-(2-hydroxyethyl)-2,3-dihydrobenzo[h][1,4]benzoxazin-6-ylidene]-4-ethoxybenzenesulfonamide?
The IUPAC name of (NE)-N-[10b-hydroxy-4-(2-hydroxyethyl)-2,3-dihydrobenzo[h][1,4]benzoxazin-6-ylidene]-4-ethoxybenzenesulfonamide (CID 6256739) is (NE)-N-[10b-hydroxy-4-(2-hydroxyethyl)-2,3-dihydrobenzo[h][1,4]benzoxazin-6-ylidene]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for (NE)-N-[10b-hydroxy-4-(2-hydroxyethyl)-2,3-dihydrobenzo[h][1,4]benzoxazin-6-ylidene]-4-ethoxybenzenesulfonamide?
The canonical SMILES for (NE)-N-[10b-hydroxy-4-(2-hydroxyethyl)-2,3-dihydrobenzo[h][1,4]benzoxazin-6-ylidene]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)/N=C2\C=C3N(CCO)CCOC3(O)c3ccccc32)cc1.
What is the InChIKey of (NE)-N-[10b-hydroxy-4-(2-hydroxyethyl)-2,3-dihydrobenzo[h][1,4]benzoxazin-6-ylidene]-4-ethoxybenzenesulfonamide?
The InChIKey is KKHIBYJRFPWCEZ-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-2-29-16-7-9-17(10-8-16)31(27,28)23-20-15-21-22(26,19-6-4-3-5-18(19)20)30-14-12-24(21)11-13-25/h3-10,15,25-26H,2,11-14H2,1H3/b23-20+.
What are the key properties of (NE)-N-[10b-hydroxy-4-(2-hydroxyethyl)-2,3-dihydrobenzo[h][1,4]benzoxazin-6-ylidene]-4-ethoxybenzenesulfonamide?
(NE)-N-[10b-hydroxy-4-(2-hydroxyethyl)-2,3-dihydrobenzo[h][1,4]benzoxazin-6-ylidene]-4-ethoxybenzenesulfonamide has a molecular weight of 444.51 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[10b-hydroxy-4-(2-hydroxyethyl)-2,3-dihydrobenzo[h][1,4]benzoxazin-6-ylidene]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 6256739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).