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

C19H20FNO5S2 — CID 42364271

IUPAC5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C19H20FNO5S2/c20-18-7-6-15(28(25,26)16-9-11-27(23,24)13-16)12-17(18)19(22)21-10-8-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H,21,22)/t16-/m0/s1
InChIKeyCTHAPAYJCZOFNI-INIZCTEOSA-N
MW425.50 g/mol
LogP1.76
Rot. Bonds6

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

5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-phenylethyl)benzamide (PubChem CID 42364271) has the molecular formula C19H20FNO5S2 and a molecular weight of 425.50 g/mol. Its IUPAC name is 5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-phenylethyl)benzamide
PubChem CID42364271
Molecular FormulaC19H20FNO5S2
Molecular Weight425.50 g/mol
Exact Mass425.08
IUPAC Name5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1cc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C19H20FNO5S2/c20-18-7-6-15(28(25,26)16-9-11-27(23,24)13-16)12-17(18)19(22)21-10-8-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H,21,22)/t16-/m0/s1
InChIKeyCTHAPAYJCZOFNI-INIZCTEOSA-N
XLogP1.76
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42364084
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
5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-methoxyphenyl)benzamide
CID 42364516
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-N-(1,1-dioxothiolan-3-yl)-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109055261
4-(4-aminopiperidin-1-yl)sulfonyl-2-fluoro-N-(2-phenylethyl)benzamide
CID 71060085
2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)ethyl]benzamide
CID 110790773
N-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide
CID 42655533

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-phenylethyl)benzamide?
The IUPAC name of 5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-phenylethyl)benzamide (CID 42364271) is 5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-phenylethyl)benzamide?
The canonical SMILES for 5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-phenylethyl)benzamide is O=C(NCCc1ccccc1)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-phenylethyl)benzamide?
The InChIKey is CTHAPAYJCZOFNI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20FNO5S2/c20-18-7-6-15(28(25,26)16-9-11-27(23,24)13-16)12-17(18)19(22)21-10-8-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2,(H,21,22)/t16-/m0/s1.
What are the key properties of 5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-phenylethyl)benzamide?
5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-phenylethyl)benzamide has a molecular weight of 425.50 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-2-fluoro-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 42364271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).