3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide

C14H18ClNO3S — CID 43346859

IUPAC3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
SMILESCCN(C(=O)c1cccc(CCl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18ClNO3S/c1-2-16(13-6-7-20(18,19)10-13)14(17)12-5-3-4-11(8-12)9-15/h3-5,8,13H,2,6-7,9-10H2,1H3
InChIKeyNWOKXKPRDOFPGA-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.07
Rot. Bonds4

About 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide

3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide (PubChem CID 43346859) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
PubChem CID43346859
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
SMILESCCN(C(=O)c1cccc(CCl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18ClNO3S/c1-2-16(13-6-7-20(18,19)10-13)14(17)12-5-3-4-11(8-12)9-15/h3-5,8,13H,2,6-7,9-10H2,1H3
InChIKeyNWOKXKPRDOFPGA-UHFFFAOYSA-N
XLogP2.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methoxybenzamide
CID 18155646
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylnaphthalene-2-carboxamide
CID 9245593
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(pyrrolidine-1-carbonyl)benzamide
CID 109051668
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417
3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide
CID 61112481
2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-4-carboxamide
CID 110853810
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442
3-(6-cyano-2-pyridinyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 126429364
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide
CID 18573583

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide?
The IUPAC name of 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide (CID 43346859) is 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide.
What is the SMILES notation for 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide?
The canonical SMILES for 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide is CCN(C(=O)c1cccc(CCl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide?
The InChIKey is NWOKXKPRDOFPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-2-16(13-6-7-20(18,19)10-13)14(17)12-5-3-4-11(8-12)9-15/h3-5,8,13H,2,6-7,9-10H2,1H3.
What are the key properties of 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide?
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide has a molecular weight of 315.82 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide is sourced from PubChem (CID 43346859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).