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

C18H17BrFNO3S — CID 11835458

IUPAC4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(c1ccc(Br)cc1)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H17BrFNO3S/c19-15-5-3-14(4-6-15)18(22)21(17-9-10-25(23,24)12-17)11-13-1-7-16(20)8-2-13/h1-8,17H,9-12H2
InChIKeyPGCMKYSDQZTHOC-UHFFFAOYSA-N
MW426.31 g/mol
LogP3.42
Rot. Bonds4

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

4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 11835458) has the molecular formula C18H17BrFNO3S and a molecular weight of 426.31 g/mol. Its IUPAC name is 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID11835458
Molecular FormulaC18H17BrFNO3S
Molecular Weight426.31 g/mol
Exact Mass425.01
IUPAC Name4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(c1ccc(Br)cc1)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H17BrFNO3S/c19-15-5-3-14(4-6-15)18(22)21(17-9-10-25(23,24)12-17)11-13-1-7-16(20)8-2-13/h1-8,17H,9-12H2
InChIKeyPGCMKYSDQZTHOC-UHFFFAOYSA-N
XLogP3.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide (CID 11835458) is 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide is O=C(c1ccc(Br)cc1)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is PGCMKYSDQZTHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO3S/c19-15-5-3-14(4-6-15)18(22)21(17-9-10-25(23,24)12-17)11-13-1-7-16(20)8-2-13/h1-8,17H,9-12H2.
What are the key properties of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide?
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 426.31 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 11835458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).