2-(azepan-1-yl)-3-(4-ethylpiperazin-1-yl)sulfonylnaphthalene-1,4-dione

C22H29N3O4S — CID 23932334

IUPAC2-(azepan-1-yl)-3-(4-ethylpiperazin-1-yl)sulfonylnaphthalene-1,4-dione
SMILESCCN1CCN(S(=O)(=O)C2=C(N3CCCCCC3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H29N3O4S/c1-2-23-13-15-25(16-14-23)30(28,29)22-19(24-11-7-3-4-8-12-24)20(26)17-9-5-6-10-18(17)21(22)27/h5-6,9-10H,2-4,7-8,11-16H2,1H3
InChIKeyVYYDZLUCFXXGQV-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.12
Rot. Bonds4

About 2-(azepan-1-yl)-3-(4-ethylpiperazin-1-yl)sulfonylnaphthalene-1,4-dione

2-(azepan-1-yl)-3-(4-ethylpiperazin-1-yl)sulfonylnaphthalene-1,4-dione (PubChem CID 23932334) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-(azepan-1-yl)-3-(4-ethylpiperazin-1-yl)sulfonylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(azepan-1-yl)-3-(4-ethylpiperazin-1-yl)sulfonylnaphthalene-1,4-dione
PubChem CID23932334
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name2-(azepan-1-yl)-3-(4-ethylpiperazin-1-yl)sulfonylnaphthalene-1,4-dione
SMILESCCN1CCN(S(=O)(=O)C2=C(N3CCCCCC3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H29N3O4S/c1-2-23-13-15-25(16-14-23)30(28,29)22-19(24-11-7-3-4-8-12-24)20(26)17-9-5-6-10-18(17)21(22)27/h5-6,9-10H,2-4,7-8,11-16H2,1H3
InChIKeyVYYDZLUCFXXGQV-UHFFFAOYSA-N
XLogP2.12
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(azepan-1-yl)-3-(4-ethylpiperazin-1-yl)sulfonylnaphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butan-2-yl-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25048727
1-ethyl-4-(2-phenylphenyl)sulfonyl-1,4-diazepane
CID 56541578
3-(azepan-1-yl)-N-(2-hydroxypropyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25047267
N-(1-methoxypropan-2-yl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25037815
N-(2-hydroxyethyl)-1,4-dioxo-3-pyrrolidin-1-ylnaphthalene-2-sulfonamide
CID 25035415
2-(3,4-dichloroanilino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione
CID 57339344
1-ethyl-4-(4-phenylphenyl)sulfonylpiperazine
CID 110757634
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
3-(azepan-1-yl)-N-(3-methylphenyl)-1,4-dioxonaphthalene-2-sulfonamide
CID 25040757
N-(3,4-dichlorophenyl)-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25042727
N-[(4-fluorophenyl)methyl]-1,4-dioxo-3-piperidin-1-ylnaphthalene-2-sulfonamide
CID 25044666

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-3-(4-ethylpiperazin-1-yl)sulfonylnaphthalene-1,4-dione?
The IUPAC name of 2-(azepan-1-yl)-3-(4-ethylpiperazin-1-yl)sulfonylnaphthalene-1,4-dione (CID 23932334) is 2-(azepan-1-yl)-3-(4-ethylpiperazin-1-yl)sulfonylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(azepan-1-yl)-3-(4-ethylpiperazin-1-yl)sulfonylnaphthalene-1,4-dione?
The canonical SMILES for 2-(azepan-1-yl)-3-(4-ethylpiperazin-1-yl)sulfonylnaphthalene-1,4-dione is CCN1CCN(S(=O)(=O)C2=C(N3CCCCCC3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-(azepan-1-yl)-3-(4-ethylpiperazin-1-yl)sulfonylnaphthalene-1,4-dione?
The InChIKey is VYYDZLUCFXXGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-2-23-13-15-25(16-14-23)30(28,29)22-19(24-11-7-3-4-8-12-24)20(26)17-9-5-6-10-18(17)21(22)27/h5-6,9-10H,2-4,7-8,11-16H2,1H3.
What are the key properties of 2-(azepan-1-yl)-3-(4-ethylpiperazin-1-yl)sulfonylnaphthalene-1,4-dione?
2-(azepan-1-yl)-3-(4-ethylpiperazin-1-yl)sulfonylnaphthalene-1,4-dione has a molecular weight of 431.56 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-3-(4-ethylpiperazin-1-yl)sulfonylnaphthalene-1,4-dione is sourced from PubChem (CID 23932334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).