2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline

C₁₂H₁₅BrClFN₂O₃S — CID 103077465

About 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline

2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline (PubChem CID 103077465) has the molecular formula C₁₂H₁₅BrClFN₂O₃S and a molecular weight of 401.69 g/mol. Its IUPAC name is 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline.

Molecular Properties

• Compound Name: 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
• PubChem CID: 103077465
• Molecular Formula: C₁₂H₁₅BrClFN₂O₃S
• Molecular Weight: 401.69 g/mol
• Exact Mass: 399.97
• IUPAC Name: 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
• SMILES: CC1CN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)CCCO1
• InChI: InChI=1S/C12H15BrClFN2O3S/c1-7-6-17(3-2-4-20-7)21(18,19)9-5-8(14)10(13)12(16)11(9)15/h5,7H,2-4,6,16H2,1H3
• InChIKey: PVMCQUPWDUFFRV-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 72.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.69
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?

The IUPAC name of 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline (CID 103077465) is 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline.

What is the SMILES notation for 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?

The canonical SMILES for 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline is CC1CN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)CCCO1.

What is the InChIKey of 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?

The InChIKey is PVMCQUPWDUFFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClFN2O3S/c1-7-6-17(3-2-4-20-7)21(18,19)9-5-8(14)10(13)12(16)11(9)15/h5,7H,2-4,6,16H2,1H3.

What are the key properties of 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?

2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline has a molecular weight of 401.69 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline is sourced from PubChem (CID 103077465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103077465 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.