N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide

C21H19BrFNO4S — CID 41027812

About N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide

N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 41027812) has the molecular formula C21H19BrFNO4S and a molecular weight of 480.36 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
• PubChem CID: 41027812
• Molecular Formula: C21H19BrFNO4S
• Molecular Weight: 480.36 g/mol
• Exact Mass: 479.02
• IUPAC Name: N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)oc2ccc(F)cc12
• InChI: InChI=1S/C21H19BrFNO4S/c1-13-18-10-16(23)5-6-19(18)28-20(13)21(25)24(17-7-8-29(26,27)12-17)11-14-3-2-4-15(22)9-14/h2-6,9-10,17H,7-8,11-12H2,1H3/t17-/m0/s1
• InChIKey: ISZPWYGJABDHAS-KRWDZBQOSA-N
• XLogP: 4.47
• TPSA: 67.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.36
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide (CID 41027812) is N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)oc2ccc(F)cc12.

What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide?

The InChIKey is ISZPWYGJABDHAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19BrFNO4S/c1-13-18-10-16(23)5-6-19(18)28-20(13)21(25)24(17-7-8-29(26,27)12-17)11-14-3-2-4-15(22)9-14/h2-6,9-10,17H,7-8,11-12H2,1H3/t17-/m0/s1.

What are the key properties of N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide?

N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 480.36 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 41027812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).