N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide

C21H24FNO4S — CID 18818145

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)N(Cc2ccc(F)cc2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H24FNO4S/c1-2-11-27-20-5-3-4-17(13-20)21(24)23(19-10-12-28(25,26)15-19)14-16-6-8-18(22)9-7-16/h3-9,13,19H,2,10-12,14-15H2,1H3
InChIKeyOIOJRTUXVKZPGE-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.44
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide

N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide (PubChem CID 18818145) has the molecular formula C21H24FNO4S and a molecular weight of 405.49 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide
PubChem CID18818145
Molecular FormulaC21H24FNO4S
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)N(Cc2ccc(F)cc2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H24FNO4S/c1-2-11-27-20-5-3-4-17(13-20)21(24)23(19-10-12-28(25,26)15-19)14-16-6-8-18(22)9-7-16/h3-9,13,19H,2,10-12,14-15H2,1H3
InChIKeyOIOJRTUXVKZPGE-UHFFFAOYSA-N
XLogP3.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide
CID 18818150
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide
CID 7499592
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
CID 7123222
N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
CID 41003753
3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 18879880
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propoxybenzamide
CID 40643528
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxybenzamide
CID 7514041
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-propoxybenzamide
CID 40851271
N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide
CID 7124168
N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide
CID 11835453
3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643266
N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]naphthalene-1-carboxamide
CID 18818044

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide (CID 18818145) is N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)N(Cc2ccc(F)cc2)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide?
The InChIKey is OIOJRTUXVKZPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4S/c1-2-11-27-20-5-3-4-17(13-20)21(24)23(19-10-12-28(25,26)15-19)14-16-6-8-18(22)9-7-16/h3-9,13,19H,2,10-12,14-15H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide?
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide has a molecular weight of 405.49 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide is sourced from PubChem (CID 18818145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).