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

C22H26FNO4S — CID 18818150

IUPAC3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide
SMILESCCCCOc1cccc(C(=O)N(Cc2ccc(F)cc2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C22H26FNO4S/c1-2-3-12-28-21-6-4-5-18(14-21)22(25)24(20-11-13-29(26,27)16-20)15-17-7-9-19(23)10-8-17/h4-10,14,20H,2-3,11-13,15-16H2,1H3
InChIKeyGESJKYLFSSLHSD-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.83
Rot. Bonds8

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

3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 18818150) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is 3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID18818150
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide
SMILESCCCCOc1cccc(C(=O)N(Cc2ccc(F)cc2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C22H26FNO4S/c1-2-3-12-28-21-6-4-5-18(14-21)22(25)24(20-11-13-29(26,27)16-20)15-17-7-9-19(23)10-8-17/h4-10,14,20H,2-3,11-13,15-16H2,1H3
InChIKeyGESJKYLFSSLHSD-UHFFFAOYSA-N
XLogP3.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide
CID 18818145
3-butoxy-N-[[4-(diethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 18879880
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
3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643266
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxybenzamide
CID 7514041
N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
CID 41003753
4-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40963965
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-4-propoxybenzamide
CID 40643528
N-[(3S)-1,1-dioxothiolan-3-yl]-4-hexoxy-N-[(4-methoxyphenyl)methyl]benzamide
CID 41064961
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 40774105
N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide
CID 7124168

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide (CID 18818150) is 3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide is CCCCOc1cccc(C(=O)N(Cc2ccc(F)cc2)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is GESJKYLFSSLHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4S/c1-2-3-12-28-21-6-4-5-18(14-21)22(25)24(20-11-13-29(26,27)16-20)15-17-7-9-19(23)10-8-17/h4-10,14,20H,2-3,11-13,15-16H2,1H3.
What are the key properties of 3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide?
3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 419.52 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 18818150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).