5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyethyl)benzamide

C14H18FNO6S2 — CID 42364055

IUPAC5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C14H18FNO6S2/c1-22-6-5-16-14(17)12-8-10(2-3-13(12)15)24(20,21)11-4-7-23(18,19)9-11/h2-3,8,11H,4-7,9H2,1H3,(H,16,17)/t11-/m1/s1
InChIKeyJGOAAVXMHMLZBB-LLVKDONJSA-N
MW379.43 g/mol
LogP0.16
Rot. Bonds6

About 5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyethyl)benzamide

5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyethyl)benzamide (PubChem CID 42364055) has the molecular formula C14H18FNO6S2 and a molecular weight of 379.43 g/mol. Its IUPAC name is 5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyethyl)benzamide
PubChem CID42364055
Molecular FormulaC14H18FNO6S2
Molecular Weight379.43 g/mol
Exact Mass379.06
IUPAC Name5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C14H18FNO6S2/c1-22-6-5-16-14(17)12-8-10(2-3-13(12)15)24(20,21)11-4-7-23(18,19)9-11/h2-3,8,11H,4-7,9H2,1H3,(H,16,17)/t11-/m1/s1
InChIKeyJGOAAVXMHMLZBB-LLVKDONJSA-N
XLogP0.16
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-phenylethyl)benzamide
CID 42364271
N-tert-butyl-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364399
5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42364084
5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyphenyl)benzamide
CID 42364516
N-(4-chlorophenyl)-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364509
N-(3-chlorophenyl)-5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364505
1-[5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzoyl]piperidine-4-carboxamide
CID 42364347
4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65367662
2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(methylsulfamoyl)benzamide
CID 55407905
4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-methylpropyl)benzamide
CID 42362463
4-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-fluorophenyl)benzamide
CID 42362889
3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-fluorophenyl)benzamide
CID 42363640

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyethyl)benzamide?
The IUPAC name of 5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyethyl)benzamide (CID 42364055) is 5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F.
What is the InChIKey of 5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyethyl)benzamide?
The InChIKey is JGOAAVXMHMLZBB-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18FNO6S2/c1-22-6-5-16-14(17)12-8-10(2-3-13(12)15)24(20,21)11-4-7-23(18,19)9-11/h2-3,8,11H,4-7,9H2,1H3,(H,16,17)/t11-/m1/s1.
What are the key properties of 5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyethyl)benzamide?
5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyethyl)benzamide has a molecular weight of 379.43 g/mol, XLogP of 0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 42364055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).