4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide

C20H13N3O6S — CID 17380466

IUPAC4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide
SMILESO=c1oc(-c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)nc2ccccc12
InChIInChI=1S/C20H13N3O6S/c24-20-17-3-1-2-4-18(17)21-19(29-20)13-5-7-14(8-6-13)22-30(27,28)16-11-9-15(10-12-16)23(25)26/h1-12,22H
InChIKeyPENDKPWCNNYSRW-UHFFFAOYSA-N
MW423.41 g/mol
LogP3.56
Rot. Bonds5

About 4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide

4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide (PubChem CID 17380466) has the molecular formula C20H13N3O6S and a molecular weight of 423.41 g/mol. Its IUPAC name is 4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide
PubChem CID17380466
Molecular FormulaC20H13N3O6S
Molecular Weight423.41 g/mol
Exact Mass423.05
IUPAC Name4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide
SMILESO=c1oc(-c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)nc2ccccc12
InChIInChI=1S/C20H13N3O6S/c24-20-17-3-1-2-4-18(17)21-19(29-20)13-5-7-14(8-6-13)22-30(27,28)16-11-9-15(10-12-16)23(25)26/h1-12,22H
InChIKeyPENDKPWCNNYSRW-UHFFFAOYSA-N
XLogP3.56
TPSA132.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide (CID 17380466) is 4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide is O=c1oc(-c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)nc2ccccc12.
What is the InChIKey of 4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide?
The InChIKey is PENDKPWCNNYSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O6S/c24-20-17-3-1-2-4-18(17)21-19(29-20)13-5-7-14(8-6-13)22-30(27,28)16-11-9-15(10-12-16)23(25)26/h1-12,22H.
What are the key properties of 4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide?
4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide has a molecular weight of 423.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 17380466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).