4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide

C12H14ClNO3S — CID 5233401

IUPAC4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClNO3S/c1-14(11-6-7-18(16,17)8-11)12(15)9-2-4-10(13)5-3-9/h2-5,11H,6-8H2,1H3
InChIKeyPWLDBBIGKYVFRJ-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.60
Rot. Bonds2

About 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide

4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (PubChem CID 5233401) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
PubChem CID5233401
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClNO3S/c1-14(11-6-7-18(16,17)8-11)12(15)9-2-4-10(13)5-3-9/h2-5,11H,6-8H2,1H3
InChIKeyPWLDBBIGKYVFRJ-UHFFFAOYSA-N
XLogP1.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The IUPAC name of 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (CID 5233401) is 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide.
What is the SMILES notation for 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The canonical SMILES for 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide is CN(C(=O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The InChIKey is PWLDBBIGKYVFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-14(11-6-7-18(16,17)8-11)12(15)9-2-4-10(13)5-3-9/h2-5,11H,6-8H2,1H3.
What are the key properties of 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide has a molecular weight of 287.77 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide is sourced from PubChem (CID 5233401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).