N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(2-cyanophenyl)sulfanylbenzamide

C18H15ClN2O3S2 — CID 4187615

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-2-(2-cyanophenyl)sulfanylbenzamide
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C18H15ClN2O3S2/c19-14-10-26(23,24)11-15(14)21-18(22)13-6-2-4-8-17(13)25-16-7-3-1-5-12(16)9-20/h1-8,14-15H,10-11H2,(H,21,22)
InChIKeyMQPVWVQAQHPUBN-UHFFFAOYSA-N
MW406.92 g/mol
LogP2.84
Rot. Bonds4

About N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(2-cyanophenyl)sulfanylbenzamide

N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(2-cyanophenyl)sulfanylbenzamide (PubChem CID 4187615) has the molecular formula C18H15ClN2O3S2 and a molecular weight of 406.92 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(2-cyanophenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2-(2-cyanophenyl)sulfanylbenzamide
PubChem CID4187615
Molecular FormulaC18H15ClN2O3S2
Molecular Weight406.92 g/mol
Exact Mass406.02
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2-(2-cyanophenyl)sulfanylbenzamide
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)NC1CS(=O)(=O)CC1Cl
InChIInChI=1S/C18H15ClN2O3S2/c19-14-10-26(23,24)11-15(14)21-18(22)13-6-2-4-8-17(13)25-16-7-3-1-5-12(16)9-20/h1-8,14-15H,10-11H2,(H,21,22)
InChIKeyMQPVWVQAQHPUBN-UHFFFAOYSA-N
XLogP2.84
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(2-cyanophenyl)sulfanylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(2-cyanophenyl)sulfanylbenzamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(2-cyanophenyl)sulfanylbenzamide (CID 4187615) is N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(2-cyanophenyl)sulfanylbenzamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(2-cyanophenyl)sulfanylbenzamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(2-cyanophenyl)sulfanylbenzamide is N#Cc1ccccc1Sc1ccccc1C(=O)NC1CS(=O)(=O)CC1Cl.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(2-cyanophenyl)sulfanylbenzamide?
The InChIKey is MQPVWVQAQHPUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3S2/c19-14-10-26(23,24)11-15(14)21-18(22)13-6-2-4-8-17(13)25-16-7-3-1-5-12(16)9-20/h1-8,14-15H,10-11H2,(H,21,22).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(2-cyanophenyl)sulfanylbenzamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(2-cyanophenyl)sulfanylbenzamide has a molecular weight of 406.92 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(2-cyanophenyl)sulfanylbenzamide is sourced from PubChem (CID 4187615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).