N-[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-4-nitrobenzenesulfonamide

C30H25N3O7S — CID 54220539

IUPACN-[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-4-nitrobenzenesulfonamide
SMILESCCN(CC)c1ccc2c(c1)Oc1ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C30H25N3O7S/c1-3-32(4-2)21-12-15-25-28(18-21)39-27-16-9-19(31-41(37,38)22-13-10-20(11-14-22)33(35)36)17-26(27)30(25)24-8-6-5-7-23(24)29(34)40-30/h5-18,31H,3-4H2,1-2H3
InChIKeyQCGTVUOWLVKIFE-UHFFFAOYSA-N
MW571.61 g/mol
LogP5.81
Rot. Bonds7

About N-[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-4-nitrobenzenesulfonamide

N-[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-4-nitrobenzenesulfonamide (PubChem CID 54220539) has the molecular formula C30H25N3O7S and a molecular weight of 571.61 g/mol. Its IUPAC name is N-[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-4-nitrobenzenesulfonamide
PubChem CID54220539
Molecular FormulaC30H25N3O7S
Molecular Weight571.61 g/mol
Exact Mass571.14
IUPAC NameN-[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-4-nitrobenzenesulfonamide
SMILESCCN(CC)c1ccc2c(c1)Oc1ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C30H25N3O7S/c1-3-32(4-2)21-12-15-25-28(18-21)39-27-16-9-19(31-41(37,38)22-13-10-20(11-14-22)33(35)36)17-26(27)30(25)24-8-6-5-7-23(24)29(34)40-30/h5-18,31H,3-4H2,1-2H3
InChIKeyQCGTVUOWLVKIFE-UHFFFAOYSA-N
XLogP5.81
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.61
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-4-nitrobenzenesulfonamide (CID 54220539) is N-[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-4-nitrobenzenesulfonamide is CCN(CC)c1ccc2c(c1)Oc1ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of N-[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-4-nitrobenzenesulfonamide?
The InChIKey is QCGTVUOWLVKIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O7S/c1-3-32(4-2)21-12-15-25-28(18-21)39-27-16-9-19(31-41(37,38)22-13-10-20(11-14-22)33(35)36)17-26(27)30(25)24-8-6-5-7-23(24)29(34)40-30/h5-18,31H,3-4H2,1-2H3.
What are the key properties of N-[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-4-nitrobenzenesulfonamide?
N-[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-4-nitrobenzenesulfonamide has a molecular weight of 571.61 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 54220539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).