5-fluoro-3-methyl-N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

C28H33FN4O7S — CID 21036421

About 5-fluoro-3-methyl-N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

5-fluoro-3-methyl-N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 21036421) has the molecular formula C28H33FN4O7S and a molecular weight of 588.66 g/mol. Its IUPAC name is 5-fluoro-3-methyl-N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-3-methyl-N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 21036421
• Molecular Formula: C28H33FN4O7S
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.21
• IUPAC Name: 5-fluoro-3-methyl-N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
• SMILES: Cc1c(C(=O)NC(CC(C)C)C(=O)NC2CCC(C)N(S(=O)(=O)c3cccc[n+]3[O-])CC2=O)oc2ccc(F)cc12
• InChI: InChI=1S/C28H33FN4O7S/c1-16(2)13-22(31-28(36)26-18(4)20-14-19(29)9-11-24(20)40-26)27(35)30-21-10-8-17(3)33(15-23(21)34)41(38,39)25-7-5-6-12-32(25)37/h5-7,9,11-12,14,16-17,21-22H,8,10,13,15H2,1-4H3,(H,30,35)(H,31,36)
• InChIKey: DAKVHFNEXNGLKI-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 152.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-fluoro-3-methyl-N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (CID 21036421) is 5-fluoro-3-methyl-N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-fluoro-3-methyl-N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-fluoro-3-methyl-N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC(CC(C)C)C(=O)NC2CCC(C)N(S(=O)(=O)c3cccc[n+]3[O-])CC2=O)oc2ccc(F)cc12.

What is the InChIKey of 5-fluoro-3-methyl-N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is DAKVHFNEXNGLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O7S/c1-16(2)13-22(31-28(36)26-18(4)20-14-19(29)9-11-24(20)40-26)27(35)30-21-10-8-17(3)33(15-23(21)34)41(38,39)25-7-5-6-12-32(25)37/h5-7,9,11-12,14,16-17,21-22H,8,10,13,15H2,1-4H3,(H,30,35)(H,31,36).

What are the key properties of 5-fluoro-3-methyl-N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

5-fluoro-3-methyl-N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 588.66 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-3-methyl-N-[4-methyl-1-[[7-methyl-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21036421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).