N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide

C16H21NO3S3 — CID 41076534

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide
SMILESCCN(C(=O)c1ccc(C2SCCS2)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO3S3/c1-2-17(14-7-10-23(19,20)11-14)15(18)12-3-5-13(6-4-12)16-21-8-9-22-16/h3-6,14,16H,2,7-11H2,1H3/t14-/m1/s1
InChIKeyPJAYGLKENUZUOI-CQSZACIVSA-N
MW371.55 g/mol
LogP2.81
Rot. Bonds4

About N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide

N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide (PubChem CID 41076534) has the molecular formula C16H21NO3S3 and a molecular weight of 371.55 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide
PubChem CID41076534
Molecular FormulaC16H21NO3S3
Molecular Weight371.55 g/mol
Exact Mass371.07
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide
SMILESCCN(C(=O)c1ccc(C2SCCS2)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21NO3S3/c1-2-17(14-7-10-23(19,20)11-14)15(18)12-3-5-13(6-4-12)16-21-8-9-22-16/h3-6,14,16H,2,7-11H2,1H3/t14-/m1/s1
InChIKeyPJAYGLKENUZUOI-CQSZACIVSA-N
XLogP2.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide with MolForge

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Related Compounds

4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(ethylsulfanylmethyl)benzamide
CID 60529187
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylnaphthalene-2-carboxamide
CID 9245593
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046113
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 17411279
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide
CID 110697481
3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide
CID 61112481
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-iodothiophene-3-carboxamide
CID 78948953
5-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylthiophene-3-carboxamide
CID 60739077
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417
2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide
CID 110853810

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide (CID 41076534) is N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide is CCN(C(=O)c1ccc(C2SCCS2)cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide?
The InChIKey is PJAYGLKENUZUOI-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21NO3S3/c1-2-17(14-7-10-23(19,20)11-14)15(18)12-3-5-13(6-4-12)16-21-8-9-22-16/h3-6,14,16H,2,7-11H2,1H3/t14-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide has a molecular weight of 371.55 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide is sourced from PubChem (CID 41076534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).