1-(4-bromo-2-methoxycyclohexa-1,3-dien-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-oxazol-2-yl)-2-oxoquinoline-6-sulfonamide

C28H26BrN3O7S — CID 166885537

About 1-(4-bromo-2-methoxycyclohexa-1,3-dien-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-oxazol-2-yl)-2-oxoquinoline-6-sulfonamide

1-(4-bromo-2-methoxycyclohexa-1,3-dien-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-oxazol-2-yl)-2-oxoquinoline-6-sulfonamide (PubChem CID 166885537) has the molecular formula C28H26BrN3O7S and a molecular weight of 628.50 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxycyclohexa-1,3-dien-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-oxazol-2-yl)-2-oxoquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-(4-bromo-2-methoxycyclohexa-1,3-dien-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-oxazol-2-yl)-2-oxoquinoline-6-sulfonamide
• PubChem CID: 166885537
• Molecular Formula: C28H26BrN3O7S
• Molecular Weight: 628.50 g/mol
• Exact Mass: 627.07
• IUPAC Name: 1-(4-bromo-2-methoxycyclohexa-1,3-dien-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-oxazol-2-yl)-2-oxoquinoline-6-sulfonamide
• SMILES: COC1=C(n2c(=O)ccc3cc(S(=O)(=O)N(Cc4ccc(OC)cc4OC)c4ncco4)ccc32)CCC(Br)=C1
• InChI: InChI=1S/C28H26BrN3O7S/c1-36-21-7-4-19(25(16-21)37-2)17-31(28-30-12-13-39-28)40(34,35)22-8-10-23-18(14-22)5-11-27(33)32(23)24-9-6-20(29)15-26(24)38-3/h4-5,7-8,10-16H,6,9,17H2,1-3H3
• InChIKey: SKWFRJIKUSTQFS-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 113.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.50
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxycyclohexa-1,3-dien-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-oxazol-2-yl)-2-oxoquinoline-6-sulfonamide?

The IUPAC name of 1-(4-bromo-2-methoxycyclohexa-1,3-dien-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-oxazol-2-yl)-2-oxoquinoline-6-sulfonamide (CID 166885537) is 1-(4-bromo-2-methoxycyclohexa-1,3-dien-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-oxazol-2-yl)-2-oxoquinoline-6-sulfonamide.

What is the SMILES notation for 1-(4-bromo-2-methoxycyclohexa-1,3-dien-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-oxazol-2-yl)-2-oxoquinoline-6-sulfonamide?

The canonical SMILES for 1-(4-bromo-2-methoxycyclohexa-1,3-dien-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-oxazol-2-yl)-2-oxoquinoline-6-sulfonamide is COC1=C(n2c(=O)ccc3cc(S(=O)(=O)N(Cc4ccc(OC)cc4OC)c4ncco4)ccc32)CCC(Br)=C1.

What is the InChIKey of 1-(4-bromo-2-methoxycyclohexa-1,3-dien-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-oxazol-2-yl)-2-oxoquinoline-6-sulfonamide?

The InChIKey is SKWFRJIKUSTQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O7S/c1-36-21-7-4-19(25(16-21)37-2)17-31(28-30-12-13-39-28)40(34,35)22-8-10-23-18(14-22)5-11-27(33)32(23)24-9-6-20(29)15-26(24)38-3/h4-5,7-8,10-16H,6,9,17H2,1-3H3.

What are the key properties of 1-(4-bromo-2-methoxycyclohexa-1,3-dien-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-oxazol-2-yl)-2-oxoquinoline-6-sulfonamide?

1-(4-bromo-2-methoxycyclohexa-1,3-dien-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-oxazol-2-yl)-2-oxoquinoline-6-sulfonamide has a molecular weight of 628.50 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-2-methoxycyclohexa-1,3-dien-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-oxazol-2-yl)-2-oxoquinoline-6-sulfonamide is sourced from PubChem (CID 166885537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).