3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide

C19H19Cl2NO3S2 — CID 42895980

IUPAC3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCN(C(=O)c1cccc(CSc2cc(Cl)ccc2Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H19Cl2NO3S2/c1-22(16-7-8-27(24,25)12-16)19(23)14-4-2-3-13(9-14)11-26-18-10-15(20)5-6-17(18)21/h2-6,9-10,16H,7-8,11-12H2,1H3
InChIKeyYZIOPESYWRWWTL-UHFFFAOYSA-N
MW444.41 g/mol
LogP4.54
Rot. Bonds5

About 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide

3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (PubChem CID 42895980) has the molecular formula C19H19Cl2NO3S2 and a molecular weight of 444.41 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
PubChem CID42895980
Molecular FormulaC19H19Cl2NO3S2
Molecular Weight444.41 g/mol
Exact Mass443.02
IUPAC Name3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCN(C(=O)c1cccc(CSc2cc(Cl)ccc2Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H19Cl2NO3S2/c1-22(16-7-8-27(24,25)12-16)19(23)14-4-2-3-13(9-14)11-26-18-10-15(20)5-6-17(18)21/h2-6,9-10,16H,7-8,11-12H2,1H3
InChIKeyYZIOPESYWRWWTL-UHFFFAOYSA-N
XLogP4.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The IUPAC name of 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (CID 42895980) is 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The canonical SMILES for 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide is CN(C(=O)c1cccc(CSc2cc(Cl)ccc2Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The InChIKey is YZIOPESYWRWWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO3S2/c1-22(16-7-8-27(24,25)12-16)19(23)14-4-2-3-13(9-14)11-26-18-10-15(20)5-6-17(18)21/h2-6,9-10,16H,7-8,11-12H2,1H3.
What are the key properties of 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide has a molecular weight of 444.41 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide is sourced from PubChem (CID 42895980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).