2-bromo-3-chloro-6-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline

C11H14BrClFN3O2S — CID 103077149

IUPAC2-bromo-3-chloro-6-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline
SMILESCN1CCN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)CC1
InChIInChI=1S/C11H14BrClFN3O2S/c1-16-2-4-17(5-3-16)20(18,19)8-6-7(13)9(12)11(15)10(8)14/h6H,2-5,15H2,1H3
InChIKeyWCPUNIWSTFADST-UHFFFAOYSA-N
MW386.67 g/mol
LogP1.76
Rot. Bonds2

About 2-bromo-3-chloro-6-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline

2-bromo-3-chloro-6-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline (PubChem CID 103077149) has the molecular formula C11H14BrClFN3O2S and a molecular weight of 386.67 g/mol. Its IUPAC name is 2-bromo-3-chloro-6-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-bromo-3-chloro-6-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline
PubChem CID103077149
Molecular FormulaC11H14BrClFN3O2S
Molecular Weight386.67 g/mol
Exact Mass384.97
IUPAC Name2-bromo-3-chloro-6-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline
SMILESCN1CCN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)CC1
InChIInChI=1S/C11H14BrClFN3O2S/c1-16-2-4-17(5-3-16)20(18,19)8-6-7(13)9(12)11(15)10(8)14/h6H,2-5,15H2,1H3
InChIKeyWCPUNIWSTFADST-UHFFFAOYSA-N
XLogP1.76
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.67
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-6-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 2-bromo-3-chloro-6-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline (CID 103077149) is 2-bromo-3-chloro-6-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 2-bromo-3-chloro-6-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 2-bromo-3-chloro-6-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline is CN1CCN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)CC1.
What is the InChIKey of 2-bromo-3-chloro-6-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline?
The InChIKey is WCPUNIWSTFADST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClFN3O2S/c1-16-2-4-17(5-3-16)20(18,19)8-6-7(13)9(12)11(15)10(8)14/h6H,2-5,15H2,1H3.
What are the key properties of 2-bromo-3-chloro-6-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline?
2-bromo-3-chloro-6-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline has a molecular weight of 386.67 g/mol, XLogP of 1.76, 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-(4-methylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 103077149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).