2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylsulfanylethyl)benzamide

C19H21NO3S3 — CID 45351416

IUPAC2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylsulfanylethyl)benzamide
SMILESO=C(NCCSc1ccccc1)c1ccccc1SC1CCS(=O)(=O)C1
InChIInChI=1S/C19H21NO3S3/c21-19(20-11-12-24-15-6-2-1-3-7-15)17-8-4-5-9-18(17)25-16-10-13-26(22,23)14-16/h1-9,16H,10-14H2,(H,20,21)
InChIKeyFXQNWEFPUSVTDX-UHFFFAOYSA-N
MW407.58 g/mol
LogP3.49
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylsulfanylethyl)benzamide

2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylsulfanylethyl)benzamide (PubChem CID 45351416) has the molecular formula C19H21NO3S3 and a molecular weight of 407.58 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylsulfanylethyl)benzamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylsulfanylethyl)benzamide
PubChem CID45351416
Molecular FormulaC19H21NO3S3
Molecular Weight407.58 g/mol
Exact Mass407.07
IUPAC Name2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylsulfanylethyl)benzamide
SMILESO=C(NCCSc1ccccc1)c1ccccc1SC1CCS(=O)(=O)C1
InChIInChI=1S/C19H21NO3S3/c21-19(20-11-12-24-15-6-2-1-3-7-15)17-8-4-5-9-18(17)25-16-10-13-26(22,23)14-16/h1-9,16H,10-14H2,(H,20,21)
InChIKeyFXQNWEFPUSVTDX-UHFFFAOYSA-N
XLogP3.49
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 53.49
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-[(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
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[3-(N-ethylanilino)propyl]benzamide
CID 24654932
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 9385162
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 41273019
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 41094674
2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923856
N-(2,5-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9042585
benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665350
N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9044149
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9047941

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylsulfanylethyl)benzamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylsulfanylethyl)benzamide (CID 45351416) is 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylsulfanylethyl)benzamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylsulfanylethyl)benzamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylsulfanylethyl)benzamide is O=C(NCCSc1ccccc1)c1ccccc1SC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylsulfanylethyl)benzamide?
The InChIKey is FXQNWEFPUSVTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S3/c21-19(20-11-12-24-15-6-2-1-3-7-15)17-8-4-5-9-18(17)25-16-10-13-26(22,23)14-16/h1-9,16H,10-14H2,(H,20,21).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylsulfanylethyl)benzamide?
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-phenylsulfanylethyl)benzamide has a molecular weight of 407.58 g/mol, XLogP of 3.49, 7 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-(2-phenylsulfanylethyl)benzamide is sourced from PubChem (CID 45351416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).