N-(4-bromo-2-fluorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide

C21H18BrFN2O4S — CID 25041348

IUPACN-(4-bromo-2-fluorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
SMILESO=C1C(N2CCCCC2)=C(S(=O)(=O)Nc2ccc(Br)cc2F)C(=O)c2ccccc21
InChIInChI=1S/C21H18BrFN2O4S/c22-13-8-9-17(16(23)12-13)24-30(28,29)21-18(25-10-4-1-5-11-25)19(26)14-6-2-3-7-15(14)20(21)27/h2-3,6-9,12,24H,1,4-5,10-11H2
InChIKeyNHYVADGZHOZDGR-UHFFFAOYSA-N
MW493.35 g/mol
LogP4.11
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide

N-(4-bromo-2-fluorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide (PubChem CID 25041348) has the molecular formula C21H18BrFN2O4S and a molecular weight of 493.35 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
PubChem CID25041348
Molecular FormulaC21H18BrFN2O4S
Molecular Weight493.35 g/mol
Exact Mass492.02
IUPAC NameN-(4-bromo-2-fluorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
SMILESO=C1C(N2CCCCC2)=C(S(=O)(=O)Nc2ccc(Br)cc2F)C(=O)c2ccccc21
InChIInChI=1S/C21H18BrFN2O4S/c22-13-8-9-17(16(23)12-13)24-30(28,29)21-18(25-10-4-1-5-11-25)19(26)14-6-2-3-7-15(14)20(21)27/h2-3,6-9,12,24H,1,4-5,10-11H2
InChIKeyNHYVADGZHOZDGR-UHFFFAOYSA-N
XLogP4.11
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 54.11
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-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25041258
3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25040757
N-(3,4-dimethylphenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25037243
N-(3-chlorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25048658
N-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25037207
N-(4-bromophenyl)-3-morpholin-4-yl-1,4-dioxonaphthalene-2-sulfonamide
CID 25047036
N-[(4-fluorophenyl)methyl]-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25044666
3-(azepan-1-yl)-N-(4-nitrophenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25043834
N-butan-2-yl-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25048727
1,4-dioxo-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25036232
N-cyclopentyl-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25043022
N-(2-hydroxyethyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25035415

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide (CID 25041348) is N-(4-bromo-2-fluorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide is O=C1C(N2CCCCC2)=C(S(=O)(=O)Nc2ccc(Br)cc2F)C(=O)c2ccccc21.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide?
The InChIKey is NHYVADGZHOZDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN2O4S/c22-13-8-9-17(16(23)12-13)24-30(28,29)21-18(25-10-4-1-5-11-25)19(26)14-6-2-3-7-15(14)20(21)27/h2-3,6-9,12,24H,1,4-5,10-11H2.
What are the key properties of N-(4-bromo-2-fluorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide?
N-(4-bromo-2-fluorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide has a molecular weight of 493.35 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide is sourced from PubChem (CID 25041348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).