4-ethoxy-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzenesulfonamide

C18H19N3O5S — CID 9212611

IUPAC4-ethoxy-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N/N=C(/C)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C18H19N3O5S/c1-3-25-14-5-7-15(8-6-14)27(23,24)21-20-12(2)13-4-9-17-16(10-13)19-18(22)11-26-17/h4-10,21H,3,11H2,1-2H3,(H,19,22)/b20-12-
InChIKeyUJMPNRYGBUDNKP-NDENLUEZSA-N
MW389.43 g/mol
LogP2.12
Rot. Bonds6

About 4-ethoxy-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzenesulfonamide

4-ethoxy-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzenesulfonamide (PubChem CID 9212611) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 4-ethoxy-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzenesulfonamide
PubChem CID9212611
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name4-ethoxy-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N/N=C(/C)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C18H19N3O5S/c1-3-25-14-5-7-15(8-6-14)27(23,24)21-20-12(2)13-4-9-17-16(10-13)19-18(22)11-26-17/h4-10,21H,3,11H2,1-2H3,(H,19,22)/b20-12-
InChIKeyUJMPNRYGBUDNKP-NDENLUEZSA-N
XLogP2.12
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one
CID 117001077
4-ethoxy-N-[(Z)-1-(4-ethylphenyl)ethylideneamino]benzenesulfonamide
CID 9078161
2-(4-cyanophenoxy)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9217788
methyl N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]carbamate
CID 9211787
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-ethoxyphenyl)acetate
CID 22830641
N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551344
6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 45286055
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 35663121
N-(4-ethoxyphenyl)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770336
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea
CID 9217000
ethyl N-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]carbamate
CID 18270098

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzenesulfonamide (CID 9212611) is 4-ethoxy-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzenesulfonamide is CCOc1ccc(S(=O)(=O)N/N=C(/C)c2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of 4-ethoxy-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzenesulfonamide?
The InChIKey is UJMPNRYGBUDNKP-NDENLUEZSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-3-25-14-5-7-15(8-6-14)27(23,24)21-20-12(2)13-4-9-17-16(10-13)19-18(22)11-26-17/h4-10,21H,3,11H2,1-2H3,(H,19,22)/b20-12-.
What are the key properties of 4-ethoxy-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzenesulfonamide?
4-ethoxy-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzenesulfonamide has a molecular weight of 389.43 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzenesulfonamide is sourced from PubChem (CID 9212611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).