2-bromo-3-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline

C12H15BrClFN2O3S — CID 103077160

IUPAC2-bromo-3-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline
SMILESCC1CN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)CC(C)O1
InChIInChI=1S/C12H15BrClFN2O3S/c1-6-4-17(5-7(2)20-6)21(18,19)9-3-8(14)10(13)12(16)11(9)15/h3,6-7H,4-5,16H2,1-2H3
InChIKeyKTOPBLIWXWETHP-UHFFFAOYSA-N
MW401.69 g/mol
LogP2.62
Rot. Bonds2

About 2-bromo-3-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline

2-bromo-3-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline (PubChem CID 103077160) has the molecular formula C12H15BrClFN2O3S and a molecular weight of 401.69 g/mol. Its IUPAC name is 2-bromo-3-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline.

Molecular Properties

Compound Name2-bromo-3-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline
PubChem CID103077160
Molecular FormulaC12H15BrClFN2O3S
Molecular Weight401.69 g/mol
Exact Mass399.97
IUPAC Name2-bromo-3-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline
SMILESCC1CN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)CC(C)O1
InChIInChI=1S/C12H15BrClFN2O3S/c1-6-4-17(5-7(2)20-6)21(18,19)9-3-8(14)10(13)12(16)11(9)15/h3,6-7H,4-5,16H2,1-2H3
InChIKeyKTOPBLIWXWETHP-UHFFFAOYSA-N
XLogP2.62
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.69
LogP ≤ 52.62
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'}

Analyze 2-bromo-3-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline?
The IUPAC name of 2-bromo-3-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline (CID 103077160) is 2-bromo-3-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline.
What is the SMILES notation for 2-bromo-3-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline?
The canonical SMILES for 2-bromo-3-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline is CC1CN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)CC(C)O1.
What is the InChIKey of 2-bromo-3-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline?
The InChIKey is KTOPBLIWXWETHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClFN2O3S/c1-6-4-17(5-7(2)20-6)21(18,19)9-3-8(14)10(13)12(16)11(9)15/h3,6-7H,4-5,16H2,1-2H3.
What are the key properties of 2-bromo-3-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline?
2-bromo-3-chloro-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline 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-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline is sourced from PubChem (CID 103077160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).