3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide

C22H21FN2O4S — CID 25041258

IUPAC3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide
SMILESO=C1C(N2CCCCCC2)=C(S(=O)(=O)Nc2cccc(F)c2)C(=O)c2ccccc21
InChIInChI=1S/C22H21FN2O4S/c23-15-8-7-9-16(14-15)24-30(28,29)22-19(25-12-5-1-2-6-13-25)20(26)17-10-3-4-11-18(17)21(22)27/h3-4,7-11,14,24H,1-2,5-6,12-13H2
InChIKeyUVVFHDPPUKYGPL-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.73
Rot. Bonds4

About 3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide

3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide (PubChem CID 25041258) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide
PubChem CID25041258
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Name3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide
SMILESO=C1C(N2CCCCCC2)=C(S(=O)(=O)Nc2cccc(F)c2)C(=O)c2ccccc21
InChIInChI=1S/C22H21FN2O4S/c23-15-8-7-9-16(14-15)24-30(28,29)22-19(25-12-5-1-2-6-13-25)20(26)17-10-3-4-11-18(17)21(22)27/h3-4,7-11,14,24H,1-2,5-6,12-13H2
InChIKeyUVVFHDPPUKYGPL-UHFFFAOYSA-N
XLogP3.73
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
N-(3,4-dichlorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25042727
N-(3,4-dimethylphenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25037243
N-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25037207
N-(4-bromo-2-fluorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25041348
3-(azepan-1-yl)-N-(4-nitrophenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25043834
1,4-dioxo-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25036232
N-[(4-fluorophenyl)methyl]-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25044666
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide
CID 25042699
3-(azepan-1-yl)-N-(2-hydroxypropyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25047267
ethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate
CID 25043111

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide?
The IUPAC name of 3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide (CID 25041258) is 3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide.
What is the SMILES notation for 3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide?
The canonical SMILES for 3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide is O=C1C(N2CCCCCC2)=C(S(=O)(=O)Nc2cccc(F)c2)C(=O)c2ccccc21.
What is the InChIKey of 3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide?
The InChIKey is UVVFHDPPUKYGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c23-15-8-7-9-16(14-15)24-30(28,29)22-19(25-12-5-1-2-6-13-25)20(26)17-10-3-4-11-18(17)21(22)27/h3-4,7-11,14,24H,1-2,5-6,12-13H2.
What are the key properties of 3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide?
3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide has a molecular weight of 428.49 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide is sourced from PubChem (CID 25041258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).