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

C19H20FNO3S — CID 18817810

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(Cc2ccc(F)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H20FNO3S/c1-14-2-6-16(7-3-14)19(22)21(18-10-11-25(23,24)13-18)12-15-4-8-17(20)9-5-15/h2-9,18H,10-13H2,1H3
InChIKeyHREVXVSPJITBQD-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.96
Rot. Bonds4

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

N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide (PubChem CID 18817810) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide
PubChem CID18817810
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(Cc2ccc(F)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H20FNO3S/c1-14-2-6-16(7-3-14)19(22)21(18-10-11-25(23,24)13-18)12-15-4-8-17(20)9-5-15/h2-9,18H,10-13H2,1H3
InChIKeyHREVXVSPJITBQD-UHFFFAOYSA-N
XLogP2.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluorobenzamide
CID 7544494
N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 665750
N-[(3S)-1,1-dioxothiolan-3-yl]-4-fluoro-N-[(3-fluorophenyl)methyl]benzamide
CID 40643505
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 9498511
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 17014014
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide
CID 40643489
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-methoxybenzamide
CID 7123320
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 7299216
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-3-propoxybenzamide
CID 18818145
4-tert-butyl-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3791295

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide (CID 18817810) is N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide is Cc1ccc(C(=O)N(Cc2ccc(F)cc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide?
The InChIKey is HREVXVSPJITBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3S/c1-14-2-6-16(7-3-14)19(22)21(18-10-11-25(23,24)13-18)12-15-4-8-17(20)9-5-15/h2-9,18H,10-13H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide?
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide has a molecular weight of 361.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide is sourced from PubChem (CID 18817810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).