3-chloro-5-(5-ethyl-2-methylmorpholin-4-yl)sulfonyl-4-fluoroaniline

C13H18ClFN2O3S — CID 43576254

IUPAC3-chloro-5-(5-ethyl-2-methylmorpholin-4-yl)sulfonyl-4-fluoroaniline
SMILESCCC1COC(C)CN1S(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C13H18ClFN2O3S/c1-3-10-7-20-8(2)6-17(10)21(18,19)12-5-9(16)4-11(14)13(12)15/h4-5,8,10H,3,6-7,16H2,1-2H3
InChIKeyRCGHXOPTMJWLII-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.25
Rot. Bonds3

About 3-chloro-5-(5-ethyl-2-methylmorpholin-4-yl)sulfonyl-4-fluoroaniline

3-chloro-5-(5-ethyl-2-methylmorpholin-4-yl)sulfonyl-4-fluoroaniline (PubChem CID 43576254) has the molecular formula C13H18ClFN2O3S and a molecular weight of 336.82 g/mol. Its IUPAC name is 3-chloro-5-(5-ethyl-2-methylmorpholin-4-yl)sulfonyl-4-fluoroaniline.

Molecular Properties

Compound Name3-chloro-5-(5-ethyl-2-methylmorpholin-4-yl)sulfonyl-4-fluoroaniline
PubChem CID43576254
Molecular FormulaC13H18ClFN2O3S
Molecular Weight336.82 g/mol
Exact Mass336.07
IUPAC Name3-chloro-5-(5-ethyl-2-methylmorpholin-4-yl)sulfonyl-4-fluoroaniline
SMILESCCC1COC(C)CN1S(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C13H18ClFN2O3S/c1-3-10-7-20-8(2)6-17(10)21(18,19)12-5-9(16)4-11(14)13(12)15/h4-5,8,10H,3,6-7,16H2,1-2H3
InChIKeyRCGHXOPTMJWLII-UHFFFAOYSA-N
XLogP2.25
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(5-ethyl-2-methylmorpholin-4-yl)sulfonyl-4-fluoroaniline?
The IUPAC name of 3-chloro-5-(5-ethyl-2-methylmorpholin-4-yl)sulfonyl-4-fluoroaniline (CID 43576254) is 3-chloro-5-(5-ethyl-2-methylmorpholin-4-yl)sulfonyl-4-fluoroaniline.
What is the SMILES notation for 3-chloro-5-(5-ethyl-2-methylmorpholin-4-yl)sulfonyl-4-fluoroaniline?
The canonical SMILES for 3-chloro-5-(5-ethyl-2-methylmorpholin-4-yl)sulfonyl-4-fluoroaniline is CCC1COC(C)CN1S(=O)(=O)c1cc(N)cc(Cl)c1F.
What is the InChIKey of 3-chloro-5-(5-ethyl-2-methylmorpholin-4-yl)sulfonyl-4-fluoroaniline?
The InChIKey is RCGHXOPTMJWLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O3S/c1-3-10-7-20-8(2)6-17(10)21(18,19)12-5-9(16)4-11(14)13(12)15/h4-5,8,10H,3,6-7,16H2,1-2H3.
What are the key properties of 3-chloro-5-(5-ethyl-2-methylmorpholin-4-yl)sulfonyl-4-fluoroaniline?
3-chloro-5-(5-ethyl-2-methylmorpholin-4-yl)sulfonyl-4-fluoroaniline has a molecular weight of 336.82 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(5-ethyl-2-methylmorpholin-4-yl)sulfonyl-4-fluoroaniline is sourced from PubChem (CID 43576254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).