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

C22H21N3O6S — CID 25043834

IUPAC3-(azepan-1-yl)-N-(4-nitrophenyl)-1,4-dioxonaphthalene-2-sulfonamide
SMILESO=C1C(N2CCCCCC2)=C(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21
InChIInChI=1S/C22H21N3O6S/c26-20-17-7-3-4-8-18(17)21(27)22(19(20)24-13-5-1-2-6-14-24)32(30,31)23-15-9-11-16(12-10-15)25(28)29/h3-4,7-12,23H,1-2,5-6,13-14H2
InChIKeyUMDCFXVBNXGWMO-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.50
Rot. Bonds5

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

3-(azepan-1-yl)-N-(4-nitrophenyl)-1,4-dioxonaphthalene-2-sulfonamide (PubChem CID 25043834) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-(4-nitrophenyl)-1,4-dioxonaphthalene-2-sulfonamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-(4-nitrophenyl)-1,4-dioxonaphthalene-2-sulfonamide
PubChem CID25043834
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name3-(azepan-1-yl)-N-(4-nitrophenyl)-1,4-dioxonaphthalene-2-sulfonamide
SMILESO=C1C(N2CCCCCC2)=C(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21
InChIInChI=1S/C22H21N3O6S/c26-20-17-7-3-4-8-18(17)21(27)22(19(20)24-13-5-1-2-6-14-24)32(30,31)23-15-9-11-16(12-10-15)25(28)29/h3-4,7-12,23H,1-2,5-6,13-14H2
InChIKeyUMDCFXVBNXGWMO-UHFFFAOYSA-N
XLogP3.50
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25037207
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
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-butan-2-yl-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25048727
N-(4-bromo-2-fluorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25041348
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 3-(azepan-1-yl)-N-(4-nitrophenyl)-1,4-dioxonaphthalene-2-sulfonamide?
The IUPAC name of 3-(azepan-1-yl)-N-(4-nitrophenyl)-1,4-dioxonaphthalene-2-sulfonamide (CID 25043834) is 3-(azepan-1-yl)-N-(4-nitrophenyl)-1,4-dioxonaphthalene-2-sulfonamide.
What is the SMILES notation for 3-(azepan-1-yl)-N-(4-nitrophenyl)-1,4-dioxonaphthalene-2-sulfonamide?
The canonical SMILES for 3-(azepan-1-yl)-N-(4-nitrophenyl)-1,4-dioxonaphthalene-2-sulfonamide is O=C1C(N2CCCCCC2)=C(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc21.
What is the InChIKey of 3-(azepan-1-yl)-N-(4-nitrophenyl)-1,4-dioxonaphthalene-2-sulfonamide?
The InChIKey is UMDCFXVBNXGWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c26-20-17-7-3-4-8-18(17)21(27)22(19(20)24-13-5-1-2-6-14-24)32(30,31)23-15-9-11-16(12-10-15)25(28)29/h3-4,7-12,23H,1-2,5-6,13-14H2.
What are the key properties of 3-(azepan-1-yl)-N-(4-nitrophenyl)-1,4-dioxonaphthalene-2-sulfonamide?
3-(azepan-1-yl)-N-(4-nitrophenyl)-1,4-dioxonaphthalene-2-sulfonamide has a molecular weight of 455.49 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-(4-nitrophenyl)-1,4-dioxonaphthalene-2-sulfonamide is sourced from PubChem (CID 25043834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).