N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide

C20H22FNO4S — CID 7393664

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide
SMILESCCOc1ccc(CN(C(=O)c2ccccc2F)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H22FNO4S/c1-2-26-17-9-7-15(8-10-17)13-22(16-11-12-27(24,25)14-16)20(23)18-5-3-4-6-19(18)21/h3-10,16H,2,11-14H2,1H3/t16-/m0/s1
InChIKeyRSJHVUVICBWOFM-INIZCTEOSA-N
MW391.46 g/mol
LogP3.05
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide (PubChem CID 7393664) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide
PubChem CID7393664
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide
SMILESCCOc1ccc(CN(C(=O)c2ccccc2F)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H22FNO4S/c1-2-26-17-9-7-15(8-10-17)13-22(16-11-12-27(24,25)14-16)20(23)18-5-3-4-6-19(18)21/h3-10,16H,2,11-14H2,1H3/t16-/m0/s1
InChIKeyRSJHVUVICBWOFM-INIZCTEOSA-N
XLogP3.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide
CID 11835453
N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide
CID 7124168
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 7472329
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluorobenzamide
CID 7123351
N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 3801828
N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]naphthalene-1-carboxamide
CID 18818044
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 3351955
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethoxybenzamide
CID 3694461
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxybenzamide
CID 7514041
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide
CID 40625096
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-naphthalen-1-ylacetamide
CID 35525248
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-4-oxochromene-2-carboxamide
CID 26818977

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide (CID 7393664) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide is CCOc1ccc(CN(C(=O)c2ccccc2F)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide?
The InChIKey is RSJHVUVICBWOFM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-2-26-17-9-7-15(8-10-17)13-22(16-11-12-27(24,25)14-16)20(23)18-5-3-4-6-19(18)21/h3-10,16H,2,11-14H2,1H3/t16-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide has a molecular weight of 391.46 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide is sourced from PubChem (CID 7393664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).