1-formyl-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]naphthalene-2-sulfonamide

C25H16N2O5S — CID 135365496

IUPAC1-formyl-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]naphthalene-2-sulfonamide
SMILESO=Cc1c(S(=O)(=O)Nc2ccccc2-c2nc3ccccc3c(=O)o2)ccc2ccccc12
InChIInChI=1S/C25H16N2O5S/c28-15-20-17-8-2-1-7-16(17)13-14-23(20)33(30,31)27-22-12-6-3-9-18(22)24-26-21-11-5-4-10-19(21)25(29)32-24/h1-15,27H
InChIKeyKWOFHPOIAHZAKI-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.62
Rot. Bonds5

About 1-formyl-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]naphthalene-2-sulfonamide

1-formyl-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]naphthalene-2-sulfonamide (PubChem CID 135365496) has the molecular formula C25H16N2O5S and a molecular weight of 456.48 g/mol. Its IUPAC name is 1-formyl-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name1-formyl-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]naphthalene-2-sulfonamide
PubChem CID135365496
Molecular FormulaC25H16N2O5S
Molecular Weight456.48 g/mol
Exact Mass456.08
IUPAC Name1-formyl-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]naphthalene-2-sulfonamide
SMILESO=Cc1c(S(=O)(=O)Nc2ccccc2-c2nc3ccccc3c(=O)o2)ccc2ccccc12
InChIInChI=1S/C25H16N2O5S/c28-15-20-17-8-2-1-7-16(17)13-14-23(20)33(30,31)27-22-12-6-3-9-18(22)24-26-21-11-5-4-10-19(21)25(29)32-24/h1-15,27H
InChIKeyKWOFHPOIAHZAKI-UHFFFAOYSA-N
XLogP4.62
TPSA106.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-formyl-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]naphthalene-2-sulfonamide?
The IUPAC name of 1-formyl-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]naphthalene-2-sulfonamide (CID 135365496) is 1-formyl-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]naphthalene-2-sulfonamide.
What is the SMILES notation for 1-formyl-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]naphthalene-2-sulfonamide?
The canonical SMILES for 1-formyl-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]naphthalene-2-sulfonamide is O=Cc1c(S(=O)(=O)Nc2ccccc2-c2nc3ccccc3c(=O)o2)ccc2ccccc12.
What is the InChIKey of 1-formyl-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]naphthalene-2-sulfonamide?
The InChIKey is KWOFHPOIAHZAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O5S/c28-15-20-17-8-2-1-7-16(17)13-14-23(20)33(30,31)27-22-12-6-3-9-18(22)24-26-21-11-5-4-10-19(21)25(29)32-24/h1-15,27H.
What are the key properties of 1-formyl-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]naphthalene-2-sulfonamide?
1-formyl-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]naphthalene-2-sulfonamide has a molecular weight of 456.48 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formyl-N-[2-(4-oxo-3,1-benzoxazin-2-yl)phenyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 135365496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).