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

C16H20FNO6S2 — CID 42364084

IUPAC5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1CCCO1)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C16H20FNO6S2/c17-15-4-3-12(26(22,23)13-5-7-25(20,21)10-13)8-14(15)16(19)18-9-11-2-1-6-24-11/h3-4,8,11,13H,1-2,5-7,9-10H2,(H,18,19)/t11-,13-/m1/s1
InChIKeyWGDORHMZYPUJLB-DGCLKSJQSA-N
MW405.47 g/mol
LogP0.70
Rot. Bonds5

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

5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 42364084) has the molecular formula C16H20FNO6S2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID42364084
Molecular FormulaC16H20FNO6S2
Molecular Weight405.47 g/mol
Exact Mass405.07
IUPAC Name5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1CCCO1)c1cc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C16H20FNO6S2/c17-15-4-3-12(26(22,23)13-5-7-25(20,21)10-13)8-14(15)16(19)18-9-11-2-1-6-24-11/h3-4,8,11,13H,1-2,5-7,9-10H2,(H,18,19)/t11-,13-/m1/s1
InChIKeyWGDORHMZYPUJLB-DGCLKSJQSA-N
XLogP0.70
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 50.70
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
4,5-difluoro-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7391199
5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyphenyl)benzamide
CID 42364516
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4658013
5-[(2-fluorophenyl)sulfamoyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2496418
2-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133189831
2-fluoro-4-hydroxy-N-(oxolan-2-ylmethyl)benzamide
CID 113355583
3-(cyclopropylsulfamoyl)-4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 95150216
4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]naphthalene-1-carboxamide
CID 689145
3,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 912572
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
4-[(2-fluorophenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
CID 24980882

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 42364084) is 5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide is O=C(NC[C@H]1CCCO1)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-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is WGDORHMZYPUJLB-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H20FNO6S2/c17-15-4-3-12(26(22,23)13-5-7-25(20,21)10-13)8-14(15)16(19)18-9-11-2-1-6-24-11/h3-4,8,11,13H,1-2,5-7,9-10H2,(H,18,19)/t11-,13-/m1/s1.
What are the key properties of 5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 405.47 g/mol, XLogP of 0.70, 5 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-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 42364084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).