N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide

C18H18BrNO3S — CID 3815810

IUPACN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESO=C(c1ccccc1)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H18BrNO3S/c19-16-8-4-5-14(11-16)12-20(17-9-10-24(22,23)13-17)18(21)15-6-2-1-3-7-15/h1-8,11,17H,9-10,12-13H2
InChIKeyQUOSATNCPHOVHU-UHFFFAOYSA-N
MW408.32 g/mol
LogP3.28
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide

N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide (PubChem CID 3815810) has the molecular formula C18H18BrNO3S and a molecular weight of 408.32 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
PubChem CID3815810
Molecular FormulaC18H18BrNO3S
Molecular Weight408.32 g/mol
Exact Mass407.02
IUPAC NameN-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
SMILESO=C(c1ccccc1)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H18BrNO3S/c19-16-8-4-5-14(11-16)12-20(17-9-10-24(22,23)13-17)18(21)15-6-2-1-3-7-15/h1-8,11,17H,9-10,12-13H2
InChIKeyQUOSATNCPHOVHU-UHFFFAOYSA-N
XLogP3.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide (CID 3815810) is N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide is O=C(c1ccccc1)N(Cc1cccc(Br)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
The InChIKey is QUOSATNCPHOVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3S/c19-16-8-4-5-14(11-16)12-20(17-9-10-24(22,23)13-17)18(21)15-6-2-1-3-7-15/h1-8,11,17H,9-10,12-13H2.
What are the key properties of N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide?
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide has a molecular weight of 408.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide is sourced from PubChem (CID 3815810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).