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

C27H31FN4O7S — CID 59045854

About 6-fluoro-3-methyl-N-[4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

6-fluoro-3-methyl-N-[4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 59045854) has the molecular formula C27H31FN4O7S and a molecular weight of 574.63 g/mol. Its IUPAC name is 6-fluoro-3-methyl-N-[4-methyl-1-[[(4S)-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: 6-fluoro-3-methyl-N-[4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 59045854
• Molecular Formula: C27H31FN4O7S
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.19
• IUPAC Name: 6-fluoro-3-methyl-N-[4-methyl-1-[[(4S)-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)N[C@H]2CCCN(S(=O)(=O)c3cccc[n+]3[O-])CC2=O)oc2cc(F)ccc12
• InChI: InChI=1S/C27H31FN4O7S/c1-16(2)13-21(30-27(35)25-17(3)19-10-9-18(28)14-23(19)39-25)26(34)29-20-7-6-11-31(15-22(20)33)40(37,38)24-8-4-5-12-32(24)36/h4-5,8-10,12,14,16,20-21H,6-7,11,13,15H2,1-3H3,(H,29,34)(H,30,35)/t20-,21?/m0/s1
• InChIKey: PZTKVVLABXQGHE-BGERDNNASA-N
• XLogP: 2.20
• TPSA: 152.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	2.20
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 6-fluoro-3-methyl-N-[4-methyl-1-[[(4S)-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 6-fluoro-3-methyl-N-[4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (CID 59045854) is 6-fluoro-3-methyl-N-[4-methyl-1-[[(4S)-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 6-fluoro-3-methyl-N-[4-methyl-1-[[(4S)-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 6-fluoro-3-methyl-N-[4-methyl-1-[[(4S)-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)N[C@H]2CCCN(S(=O)(=O)c3cccc[n+]3[O-])CC2=O)oc2cc(F)ccc12.

What is the InChIKey of 6-fluoro-3-methyl-N-[4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is PZTKVVLABXQGHE-BGERDNNASA-N. The full InChI is InChI=1S/C27H31FN4O7S/c1-16(2)13-21(30-27(35)25-17(3)19-10-9-18(28)14-23(19)39-25)26(34)29-20-7-6-11-31(15-22(20)33)40(37,38)24-8-4-5-12-32(24)36/h4-5,8-10,12,14,16,20-21H,6-7,11,13,15H2,1-3H3,(H,29,34)(H,30,35)/t20-,21?/m0/s1.

What are the key properties of 6-fluoro-3-methyl-N-[4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

6-fluoro-3-methyl-N-[4-methyl-1-[[(4S)-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 574.63 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-methyl-N-[4-methyl-1-[[(4S)-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 59045854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).