N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

C18H19N3O6S — CID 110518416

IUPACN-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESCCCOc1cc(/C=N/NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)ccc1OC
InChIInChI=1S/C18H19N3O6S/c1-3-8-26-17-9-12(4-7-15(17)25-2)11-19-21-28(23,24)13-5-6-14-16(10-13)27-18(22)20-14/h4-7,9-11,21H,3,8H2,1-2H3,(H,20,22)/b19-11+
InChIKeyQSRDAYORKUJXRO-YBFXNURJSA-N
MW405.43 g/mol
LogP2.23
Rot. Bonds8

About N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 110518416) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
PubChem CID110518416
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC NameN-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESCCCOc1cc(/C=N/NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)ccc1OC
InChIInChI=1S/C18H19N3O6S/c1-3-8-26-17-9-12(4-7-15(17)25-2)11-19-21-28(23,24)13-5-6-14-16(10-13)27-18(22)20-14/h4-7,9-11,21H,3,8H2,1-2H3,(H,20,22)/b19-11+
InChIKeyQSRDAYORKUJXRO-YBFXNURJSA-N
XLogP2.23
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110518341
2-oxo-N-[(E)-(3-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide
CID 110518329
2-oxo-N-[(E)-(2-propoxyphenyl)methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide
CID 110518431
N-[(E)-(4-ethylphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110518390
N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]benzenesulfonamide
CID 110509660
N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110518371
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517629
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 5415311
4-chloro-N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516295
2-oxo-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]-3H-1,3-benzoxazole-6-sulfonamide
CID 110518298
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 136873675
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110518452

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (CID 110518416) is N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is CCCOc1cc(/C=N/NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)ccc1OC.
What is the InChIKey of N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The InChIKey is QSRDAYORKUJXRO-YBFXNURJSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-3-8-26-17-9-12(4-7-15(17)25-2)11-19-21-28(23,24)13-5-6-14-16(10-13)27-18(22)20-14/h4-7,9-11,21H,3,8H2,1-2H3,(H,20,22)/b19-11+.
What are the key properties of N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 405.43 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 110518416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).