1,4-dioxo-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide

C26H22N2O5S — CID 25036232

IUPAC1,4-dioxo-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
SMILESO=C1C(N2CCCC2)=C(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C26H22N2O5S/c29-24-21-10-4-5-11-22(21)25(30)26(23(24)28-16-6-7-17-28)34(31,32)27-18-12-14-20(15-13-18)33-19-8-2-1-3-9-19/h1-5,8-15,27H,6-7,16-17H2
InChIKeyUWGSBUNNNPLCKD-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.61
Rot. Bonds6

About 1,4-dioxo-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide

1,4-dioxo-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide (PubChem CID 25036232) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is 1,4-dioxo-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide.

Molecular Properties

Compound Name1,4-dioxo-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
PubChem CID25036232
Molecular FormulaC26H22N2O5S
Molecular Weight474.54 g/mol
Exact Mass474.12
IUPAC Name1,4-dioxo-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
SMILESO=C1C(N2CCCC2)=C(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)C(=O)c2ccccc21
InChIInChI=1S/C26H22N2O5S/c29-24-21-10-4-5-11-22(21)25(30)26(23(24)28-16-6-7-17-28)34(31,32)27-18-12-14-20(15-13-18)33-19-8-2-1-3-9-19/h1-5,8-15,27H,6-7,16-17H2
InChIKeyUWGSBUNNNPLCKD-UHFFFAOYSA-N
XLogP4.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25037207
3-(azepan-1-yl)-N-(4-nitrophenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25043834
N-(3,4-dimethylphenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25037243
N-(3,4-dichlorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25042727
ethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate
CID 25043111
3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25040757
N-(3-chlorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25048658
3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25041258
N-(4-bromophenyl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide
CID 25047036
3-morpholin-4-yl-1,4-dioxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]naphthalene-2-sulfonamide
CID 25048263
N-(2-hydroxyethyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25035415
3-(azepan-1-yl)-N-(2-hydroxypropyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25047267

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxo-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide?
The IUPAC name of 1,4-dioxo-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide (CID 25036232) is 1,4-dioxo-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide.
What is the SMILES notation for 1,4-dioxo-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide?
The canonical SMILES for 1,4-dioxo-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide is O=C1C(N2CCCC2)=C(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)C(=O)c2ccccc21.
What is the InChIKey of 1,4-dioxo-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide?
The InChIKey is UWGSBUNNNPLCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5S/c29-24-21-10-4-5-11-22(21)25(30)26(23(24)28-16-6-7-17-28)34(31,32)27-18-12-14-20(15-13-18)33-19-8-2-1-3-9-19/h1-5,8-15,27H,6-7,16-17H2.
What are the key properties of 1,4-dioxo-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide?
1,4-dioxo-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide has a molecular weight of 474.54 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxo-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide is sourced from PubChem (CID 25036232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).