2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(hydroxymethyl)phenyl]acetamide

C13H16ClNO4S — CID 99976451

IUPAC2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(hydroxymethyl)phenyl]acetamide
SMILESO=C(CCl)N(c1ccccc1CO)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO4S/c14-7-13(17)15(11-5-6-20(18,19)9-11)12-4-2-1-3-10(12)8-16/h1-4,11,16H,5-9H2/t11-/m1/s1
InChIKeyUPLAUBCBSYFQDB-LLVKDONJSA-N
MW317.79 g/mol
LogP0.94
Rot. Bonds4

About 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(hydroxymethyl)phenyl]acetamide

2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(hydroxymethyl)phenyl]acetamide (PubChem CID 99976451) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(hydroxymethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(hydroxymethyl)phenyl]acetamide
PubChem CID99976451
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(hydroxymethyl)phenyl]acetamide
SMILESO=C(CCl)N(c1ccccc1CO)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO4S/c14-7-13(17)15(11-5-6-20(18,19)9-11)12-4-2-1-3-10(12)8-16/h1-4,11,16H,5-9H2/t11-/m1/s1
InChIKeyUPLAUBCBSYFQDB-LLVKDONJSA-N
XLogP0.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(1,1-dioxothiolan-3-yl)-N-pyridin-2-ylacetamide
CID 46398621
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methyl-2-pyridinyl)acetamide
CID 99976316
N-(1,1-dioxothiolan-3-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 102566375
2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 46398649
2,2,2-trichloro-N-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 21179828
N-(3,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-2-phenylacetamide
CID 102566702
N-(5-chloro-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102565863
N-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102566324
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661234
2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8540396
3-(N-acetyl-2-ethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113125203
2-(4-chlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7816188

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(hydroxymethyl)phenyl]acetamide?
The IUPAC name of 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(hydroxymethyl)phenyl]acetamide (CID 99976451) is 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(hydroxymethyl)phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(hydroxymethyl)phenyl]acetamide?
The canonical SMILES for 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(hydroxymethyl)phenyl]acetamide is O=C(CCl)N(c1ccccc1CO)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(hydroxymethyl)phenyl]acetamide?
The InChIKey is UPLAUBCBSYFQDB-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c14-7-13(17)15(11-5-6-20(18,19)9-11)12-4-2-1-3-10(12)8-16/h1-4,11,16H,5-9H2/t11-/m1/s1.
What are the key properties of 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(hydroxymethyl)phenyl]acetamide?
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(hydroxymethyl)phenyl]acetamide has a molecular weight of 317.79 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(hydroxymethyl)phenyl]acetamide is sourced from PubChem (CID 99976451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).