2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[3-(N-ethylanilino)propyl]benzamide

C22H28N2O3S2 — CID 24654932

IUPAC2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[3-(N-ethylanilino)propyl]benzamide
SMILESCCN(CCCNC(=O)c1ccccc1SC1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C22H28N2O3S2/c1-2-24(18-9-4-3-5-10-18)15-8-14-23-22(25)20-11-6-7-12-21(20)28-19-13-16-29(26,27)17-19/h3-7,9-12,19H,2,8,13-17H2,1H3,(H,23,25)
InChIKeyYXLISCPOGRZMFB-UHFFFAOYSA-N
MW432.61 g/mol
LogP3.61
Rot. Bonds9

About 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[3-(N-ethylanilino)propyl]benzamide

2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[3-(N-ethylanilino)propyl]benzamide (PubChem CID 24654932) has the molecular formula C22H28N2O3S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[3-(N-ethylanilino)propyl]benzamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[3-(N-ethylanilino)propyl]benzamide
PubChem CID24654932
Molecular FormulaC22H28N2O3S2
Molecular Weight432.61 g/mol
Exact Mass432.15
IUPAC Name2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[3-(N-ethylanilino)propyl]benzamide
SMILESCCN(CCCNC(=O)c1ccccc1SC1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C22H28N2O3S2/c1-2-24(18-9-4-3-5-10-18)15-8-14-23-22(25)20-11-6-7-12-21(20)28-19-13-16-29(26,27)17-19/h3-7,9-12,19H,2,8,13-17H2,1H3,(H,23,25)
InChIKeyYXLISCPOGRZMFB-UHFFFAOYSA-N
XLogP3.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylsulfanylethyl)benzamide
CID 45351416
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(2-phenylsulfanylethyl)benzamide
CID 26820093
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide
CID 39967836
N-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 40939084
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 41094674
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111390198
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 41273019
N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9044149
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[3-(N-ethylanilino)propyl]guanidine;hydroiodide
CID 111390118
N-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9042585
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 9385162
benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665350

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[3-(N-ethylanilino)propyl]benzamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[3-(N-ethylanilino)propyl]benzamide (CID 24654932) is 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[3-(N-ethylanilino)propyl]benzamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[3-(N-ethylanilino)propyl]benzamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[3-(N-ethylanilino)propyl]benzamide is CCN(CCCNC(=O)c1ccccc1SC1CCS(=O)(=O)C1)c1ccccc1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[3-(N-ethylanilino)propyl]benzamide?
The InChIKey is YXLISCPOGRZMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S2/c1-2-24(18-9-4-3-5-10-18)15-8-14-23-22(25)20-11-6-7-12-21(20)28-19-13-16-29(26,27)17-19/h3-7,9-12,19H,2,8,13-17H2,1H3,(H,23,25).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[3-(N-ethylanilino)propyl]benzamide?
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[3-(N-ethylanilino)propyl]benzamide has a molecular weight of 432.61 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[3-(N-ethylanilino)propyl]benzamide is sourced from PubChem (CID 24654932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).