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

C18H18FNO6S2 — CID 42364516

IUPAC5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C18H18FNO6S2/c1-26-17-5-3-2-4-16(17)20-18(21)14-10-12(6-7-15(14)19)28(24,25)13-8-9-27(22,23)11-13/h2-7,10,13H,8-9,11H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyHEXUNNNCQNGUAI-ZDUSSCGKSA-N
MW427.48 g/mol
LogP2.05
Rot. Bonds5

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

5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyphenyl)benzamide (PubChem CID 42364516) has the molecular formula C18H18FNO6S2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound Name5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyphenyl)benzamide
PubChem CID42364516
Molecular FormulaC18H18FNO6S2
Molecular Weight427.48 g/mol
Exact Mass427.06
IUPAC Name5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C18H18FNO6S2/c1-26-17-5-3-2-4-16(17)20-18(21)14-10-12(6-7-15(14)19)28(24,25)13-8-9-27(22,23)11-13/h2-7,10,13H,8-9,11H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyHEXUNNNCQNGUAI-ZDUSSCGKSA-N
XLogP2.05
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364509
5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyethyl)benzamide
CID 42364055
N-tert-butyl-5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364399
N-(3-chlorophenyl)-5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluorobenzamide
CID 42364505
5-(1,1-dioxothiolan-3-yl)sulfonyl-2-methoxybenzoic acid
CID 61058662
5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-phenylethyl)benzamide
CID 42364271
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
3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-yloxyphenyl)benzamide
CID 42363700
2-fluoro-N-(2-methoxyphenyl)-5-[(2-methylcyclohexyl)sulfamoyl]benzamide
CID 15995932
2-fluoro-N-(2-methoxyphenyl)-5-(2-phenylethylsulfamoyl)benzamide
CID 5070664
5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42364084

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyphenyl)benzamide?
The IUPAC name of 5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyphenyl)benzamide (CID 42364516) is 5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for 5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for 5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyphenyl)benzamide is COc1ccccc1NC(=O)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F.
What is the InChIKey of 5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyphenyl)benzamide?
The InChIKey is HEXUNNNCQNGUAI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18FNO6S2/c1-26-17-5-3-2-4-16(17)20-18(21)14-10-12(6-7-15(14)19)28(24,25)13-8-9-27(22,23)11-13/h2-7,10,13H,8-9,11H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyphenyl)benzamide?
5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyphenyl)benzamide has a molecular weight of 427.48 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 42364516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).