N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide

C21H24FNO4S — CID 11835453

IUPACN-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide
SMILESCCCOc1ccc(CN(C(=O)c2ccccc2F)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H24FNO4S/c1-2-12-27-18-9-7-16(8-10-18)14-23(17-11-13-28(25,26)15-17)21(24)19-5-3-4-6-20(19)22/h3-10,17H,2,11-15H2,1H3
InChIKeyVPOLGYMNOKFKGS-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.44
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide

N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide (PubChem CID 11835453) has the molecular formula C21H24FNO4S and a molecular weight of 405.49 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide
PubChem CID11835453
Molecular FormulaC21H24FNO4S
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide
SMILESCCCOc1ccc(CN(C(=O)c2ccccc2F)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H24FNO4S/c1-2-12-27-18-9-7-16(8-10-18)14-23(17-11-13-28(25,26)15-17)21(24)19-5-3-4-6-20(19)22/h3-10,17H,2,11-15H2,1H3
InChIKeyVPOLGYMNOKFKGS-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

N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide
CID 7124168
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide
CID 7393664
N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]naphthalene-1-carboxamide
CID 18818044
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide
CID 18818145
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide
CID 3733597
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
CID 7123222
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluorobenzamide
CID 7123351
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propoxybenzamide
CID 40643528
N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide
CID 18818019
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide
CID 7499592
2-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]benzamide
CID 19120371
3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide
CID 18818150

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide (CID 11835453) is N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide is CCCOc1ccc(CN(C(=O)c2ccccc2F)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide?
The InChIKey is VPOLGYMNOKFKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4S/c1-2-12-27-18-9-7-16(8-10-18)14-23(17-11-13-28(25,26)15-17)21(24)19-5-3-4-6-20(19)22/h3-10,17H,2,11-15H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide?
N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide 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)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide is sourced from PubChem (CID 11835453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).