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

C19H24N2O5S — CID 25047267

IUPAC3-(azepan-1-yl)-N-(2-hydroxypropyl)-1,4-dioxonaphthalene-2-sulfonamide
SMILESCC(O)CNS(=O)(=O)C1=C(N2CCCCCC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H24N2O5S/c1-13(22)12-20-27(25,26)19-16(21-10-6-2-3-7-11-21)17(23)14-8-4-5-9-15(14)18(19)24/h4-5,8-9,13,20,22H,2-3,6-7,10-12H2,1H3
InChIKeyUJPNWSQDDMDLKG-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.45
Rot. Bonds5

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

3-(azepan-1-yl)-N-(2-hydroxypropyl)-1,4-dioxonaphthalene-2-sulfonamide (PubChem CID 25047267) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-(2-hydroxypropyl)-1,4-dioxonaphthalene-2-sulfonamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-(2-hydroxypropyl)-1,4-dioxonaphthalene-2-sulfonamide
PubChem CID25047267
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name3-(azepan-1-yl)-N-(2-hydroxypropyl)-1,4-dioxonaphthalene-2-sulfonamide
SMILESCC(O)CNS(=O)(=O)C1=C(N2CCCCCC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H24N2O5S/c1-13(22)12-20-27(25,26)19-16(21-10-6-2-3-7-11-21)17(23)14-8-4-5-9-15(14)18(19)24/h4-5,8-9,13,20,22H,2-3,6-7,10-12H2,1H3
InChIKeyUJPNWSQDDMDLKG-UHFFFAOYSA-N
XLogP1.45
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25035415
N-butan-2-yl-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25048727
N-[(4-fluorophenyl)methyl]-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25044666
N-(1-methoxypropan-2-yl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25037815
ethyl 4-[[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]sulfonylamino]benzoate
CID 25043111
N-(4-methylphenyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25037207
N-cyclopentyl-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25043022
N-(3,4-dimethylphenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25037243
3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25040757
1,4-dioxo-N-(oxolan-2-ylmethyl)-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25044281
N-(3,4-dichlorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25042727
N-(3-chlorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25048658

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-(2-hydroxypropyl)-1,4-dioxonaphthalene-2-sulfonamide?
The IUPAC name of 3-(azepan-1-yl)-N-(2-hydroxypropyl)-1,4-dioxonaphthalene-2-sulfonamide (CID 25047267) is 3-(azepan-1-yl)-N-(2-hydroxypropyl)-1,4-dioxonaphthalene-2-sulfonamide.
What is the SMILES notation for 3-(azepan-1-yl)-N-(2-hydroxypropyl)-1,4-dioxonaphthalene-2-sulfonamide?
The canonical SMILES for 3-(azepan-1-yl)-N-(2-hydroxypropyl)-1,4-dioxonaphthalene-2-sulfonamide is CC(O)CNS(=O)(=O)C1=C(N2CCCCCC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(azepan-1-yl)-N-(2-hydroxypropyl)-1,4-dioxonaphthalene-2-sulfonamide?
The InChIKey is UJPNWSQDDMDLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-13(22)12-20-27(25,26)19-16(21-10-6-2-3-7-11-21)17(23)14-8-4-5-9-15(14)18(19)24/h4-5,8-9,13,20,22H,2-3,6-7,10-12H2,1H3.
What are the key properties of 3-(azepan-1-yl)-N-(2-hydroxypropyl)-1,4-dioxonaphthalene-2-sulfonamide?
3-(azepan-1-yl)-N-(2-hydroxypropyl)-1,4-dioxonaphthalene-2-sulfonamide has a molecular weight of 392.48 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-(2-hydroxypropyl)-1,4-dioxonaphthalene-2-sulfonamide is sourced from PubChem (CID 25047267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).