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

C12H15BrClFN2O3S — CID 103077399

IUPAC2-bromo-3-chloro-5-(3,3-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline
SMILESCC1(C)COCCN1S(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C12H15BrClFN2O3S/c1-12(2)6-20-4-3-17(12)21(18,19)8-5-7(14)9(13)11(16)10(8)15/h5H,3-4,6,16H2,1-2H3
InChIKeyDFOFONHSPZMTTG-UHFFFAOYSA-N
MW401.69 g/mol
LogP2.62
Rot. Bonds2

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

2-bromo-3-chloro-5-(3,3-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline (PubChem CID 103077399) has the molecular formula C12H15BrClFN2O3S and a molecular weight of 401.69 g/mol. Its IUPAC name is 2-bromo-3-chloro-5-(3,3-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline.

Molecular Properties

Compound Name2-bromo-3-chloro-5-(3,3-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline
PubChem CID103077399
Molecular FormulaC12H15BrClFN2O3S
Molecular Weight401.69 g/mol
Exact Mass399.97
IUPAC Name2-bromo-3-chloro-5-(3,3-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline
SMILESCC1(C)COCCN1S(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C12H15BrClFN2O3S/c1-12(2)6-20-4-3-17(12)21(18,19)8-5-7(14)9(13)11(16)10(8)15/h5H,3-4,6,16H2,1-2H3
InChIKeyDFOFONHSPZMTTG-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-5-(3,3-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline?
The IUPAC name of 2-bromo-3-chloro-5-(3,3-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline (CID 103077399) is 2-bromo-3-chloro-5-(3,3-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline.
What is the SMILES notation for 2-bromo-3-chloro-5-(3,3-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline?
The canonical SMILES for 2-bromo-3-chloro-5-(3,3-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline is CC1(C)COCCN1S(=O)(=O)c1cc(Cl)c(Br)c(N)c1F.
What is the InChIKey of 2-bromo-3-chloro-5-(3,3-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline?
The InChIKey is DFOFONHSPZMTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClFN2O3S/c1-12(2)6-20-4-3-17(12)21(18,19)8-5-7(14)9(13)11(16)10(8)15/h5H,3-4,6,16H2,1-2H3.
What are the key properties of 2-bromo-3-chloro-5-(3,3-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline?
2-bromo-3-chloro-5-(3,3-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-(3,3-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline is sourced from PubChem (CID 103077399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).