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

C23H24N2O4S — CID 25040757

IUPAC3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide
SMILESCc1cccc(NS(=O)(=O)C2=C(N3CCCCCC3)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H24N2O4S/c1-16-9-8-10-17(15-16)24-30(28,29)23-20(25-13-6-2-3-7-14-25)21(26)18-11-4-5-12-19(18)22(23)27/h4-5,8-12,15,24H,2-3,6-7,13-14H2,1H3
InChIKeyAQAJEQQWMGPXPO-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.90
Rot. Bonds4

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

3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide (PubChem CID 25040757) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide
PubChem CID25040757
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide
SMILESCc1cccc(NS(=O)(=O)C2=C(N3CCCCCC3)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H24N2O4S/c1-16-9-8-10-17(15-16)24-30(28,29)23-20(25-13-6-2-3-7-14-25)21(26)18-11-4-5-12-19(18)22(23)27/h4-5,8-12,15,24H,2-3,6-7,13-14H2,1H3
InChIKeyAQAJEQQWMGPXPO-UHFFFAOYSA-N
XLogP3.90
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.90
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

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
3-(azepan-1-yl)-N-(3-fluorophenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25041258
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
ethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate
CID 25043111
1,4-dioxo-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25036232
N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168513402
N-(4-bromo-2-fluorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25041348
3-(azepan-1-yl)-N-(2-hydroxypropyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25047267
N-butan-2-yl-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25048727
3-methyl-N-(3-piperidin-1-ylphenyl)benzenesulfonamide
CID 110362158

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide?
The IUPAC name of 3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide (CID 25040757) is 3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide.
What is the SMILES notation for 3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide?
The canonical SMILES for 3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide is Cc1cccc(NS(=O)(=O)C2=C(N3CCCCCC3)C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide?
The InChIKey is AQAJEQQWMGPXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-16-9-8-10-17(15-16)24-30(28,29)23-20(25-13-6-2-3-7-14-25)21(26)18-11-4-5-12-19(18)22(23)27/h4-5,8-12,15,24H,2-3,6-7,13-14H2,1H3.
What are the key properties of 3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide?
3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide has a molecular weight of 424.52 g/mol, XLogP of 3.90, 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-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide is sourced from PubChem (CID 25040757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).