N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)benzamide

C22H26FNO4S — CID 40643612

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)N(Cc2ccccc2F)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H26FNO4S/c1-16(2)14-28-20-9-7-17(8-10-20)22(25)24(19-11-12-29(26,27)15-19)13-18-5-3-4-6-21(18)23/h3-10,16,19H,11-15H2,1-2H3/t19-/m1/s1
InChIKeyYYVIDCASGQXHDV-LJQANCHMSA-N
MW419.52 g/mol
LogP3.69
Rot. Bonds7

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)benzamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)benzamide (PubChem CID 40643612) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)benzamide
PubChem CID40643612
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)N(Cc2ccccc2F)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H26FNO4S/c1-16(2)14-28-20-9-7-17(8-10-20)22(25)24(19-11-12-29(26,27)15-19)13-18-5-3-4-6-21(18)23/h3-10,16,19H,11-15H2,1-2H3/t19-/m1/s1
InChIKeyYYVIDCASGQXHDV-LJQANCHMSA-N
XLogP3.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide
CID 41065009
N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-(2-methylpropoxy)benzamide
CID 3704461
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide
CID 27314640
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-4-(2-methylpropoxy)benzamide
CID 3723490
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-(thiophen-2-ylmethyl)benzamide
CID 7123427
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-3-methoxybenzamide
CID 40643575
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 40643149
2-(4-chlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 40643582
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]benzamide
CID 40643577
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-(naphthalen-1-ylmethyl)benzamide
CID 40851165
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide
CID 27316931
N-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 23605413

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)benzamide (CID 40643612) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)N(Cc2ccccc2F)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is YYVIDCASGQXHDV-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26FNO4S/c1-16(2)14-28-20-9-7-17(8-10-20)22(25)24(19-11-12-29(26,27)15-19)13-18-5-3-4-6-21(18)23/h3-10,16,19H,11-15H2,1-2H3/t19-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)benzamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 419.52 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 40643612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).