5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide

C22H20Cl2FNO4S — CID 35343291

About 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide

5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 35343291) has the molecular formula C22H20Cl2FNO4S and a molecular weight of 484.38 g/mol. Its IUPAC name is 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• PubChem CID: 35343291
• Molecular Formula: C22H20Cl2FNO4S
• Molecular Weight: 484.38 g/mol
• Exact Mass: 483.05
• IUPAC Name: 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
• SMILES: Cc1cc2oc(C(=O)N(Cc3c(F)cccc3Cl)[C@H]3CCS(=O)(=O)C3)c(C)c2cc1Cl
• InChI: InChI=1S/C22H20Cl2FNO4S/c1-12-8-20-15(9-18(12)24)13(2)21(30-20)22(27)26(14-6-7-31(28,29)11-14)10-16-17(23)4-3-5-19(16)25/h3-5,8-9,14H,6-7,10-11H2,1-2H3/t14-/m0/s1
• InChIKey: KXDNTNSIQQWOIH-AWEZNQCLSA-N
• XLogP: 5.33
• TPSA: 67.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.38
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide (CID 35343291) is 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide is Cc1cc2oc(C(=O)N(Cc3c(F)cccc3Cl)[C@H]3CCS(=O)(=O)C3)c(C)c2cc1Cl.

What is the InChIKey of 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide?

The InChIKey is KXDNTNSIQQWOIH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20Cl2FNO4S/c1-12-8-20-15(9-18(12)24)13(2)21(30-20)22(27)26(14-6-7-31(28,29)11-14)10-16-17(23)4-3-5-19(16)25/h3-5,8-9,14H,6-7,10-11H2,1-2H3/t14-/m0/s1.

What are the key properties of 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide?

5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 484.38 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 35343291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).