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

C12H14ClNO3S — CID 43156321

IUPAC3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cccc(CCl)c1
InChIInChI=1S/C12H14ClNO3S/c13-7-9-2-1-3-10(6-9)12(15)14-11-4-5-18(16,17)8-11/h1-3,6,11H,4-5,7-8H2,(H,14,15)
InChIKeyJGYZMADCCDPSPQ-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.34
Rot. Bonds3

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

3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide (PubChem CID 43156321) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide
PubChem CID43156321
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1cccc(CCl)c1
InChIInChI=1S/C12H14ClNO3S/c13-7-9-2-1-3-10(6-9)12(15)14-11-4-5-18(16,17)8-11/h1-3,6,11H,4-5,7-8H2,(H,14,15)
InChIKeyJGYZMADCCDPSPQ-UHFFFAOYSA-N
XLogP1.34
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.34
H-Bond Donors ≤ 51
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-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
3-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055261
3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide
CID 109055570
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
3-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110355698
3-(chloromethyl)-N-(oxan-4-yl)benzamide
CID 43610029
3-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054366
3-(dimethylamino)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 51240308
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methylphenyl)benzamide
CID 95741050
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
3-(difluoromethoxy)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 18109657
3-[3-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76907236

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide (CID 43156321) is 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide is O=C(NC1CCS(=O)(=O)C1)c1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is JGYZMADCCDPSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c13-7-9-2-1-3-10(6-9)12(15)14-11-4-5-18(16,17)8-11/h1-3,6,11H,4-5,7-8H2,(H,14,15).
What are the key properties of 3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide?
3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 287.77 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 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)benzamide is sourced from PubChem (CID 43156321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).