N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide

C13H16FNO4S — CID 94020752

IUPACN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO4S/c1-19-12-3-2-10(14)6-11(12)13(16)15-7-9-4-5-20(17,18)8-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyDTGCTBWEXAHEEN-VIFPVBQESA-N
MW301.34 g/mol
LogP1.00
Rot. Bonds4

About N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide

N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 94020752) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide
PubChem CID94020752
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO4S/c1-19-12-3-2-10(14)6-11(12)13(16)15-7-9-4-5-20(17,18)8-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyDTGCTBWEXAHEEN-VIFPVBQESA-N
XLogP1.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide
CID 78987536
5-[[(3S)-1,1-dioxothiolan-3-yl]methylcarbamoylamino]-2-methoxy-N-methylbenzamide
CID 97436715
4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide
CID 94006526
5-fluoro-N-[(2-hydroxycyclopentyl)methyl]-2-methoxybenzamide
CID 111464236
4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide
CID 60731815
1-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031961
N-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107028005
N-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyphenoxy)propanamide
CID 71898156
N-(2-aminoethyl)-5-fluoro-2-methoxybenzamide
CID 119385341
5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156896
3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 94022619
5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119537854

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide?
The IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide (CID 94020752) is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide.
What is the SMILES notation for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide?
The canonical SMILES for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NC[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide?
The InChIKey is DTGCTBWEXAHEEN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-19-12-3-2-10(14)6-11(12)13(16)15-7-9-4-5-20(17,18)8-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide?
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 301.34 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 94020752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).