3-chloro-5-(3-ethylmorpholin-4-yl)sulfonyl-4-fluoroaniline

C12H16ClFN2O3S — CID 43611690

IUPAC3-chloro-5-(3-ethylmorpholin-4-yl)sulfonyl-4-fluoroaniline
SMILESCCC1COCCN1S(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C12H16ClFN2O3S/c1-2-9-7-19-4-3-16(9)20(17,18)11-6-8(15)5-10(13)12(11)14/h5-6,9H,2-4,7,15H2,1H3
InChIKeyPXHFYVKKHXEYHY-UHFFFAOYSA-N
MW322.79 g/mol
LogP1.86
Rot. Bonds3

About 3-chloro-5-(3-ethylmorpholin-4-yl)sulfonyl-4-fluoroaniline

3-chloro-5-(3-ethylmorpholin-4-yl)sulfonyl-4-fluoroaniline (PubChem CID 43611690) has the molecular formula C12H16ClFN2O3S and a molecular weight of 322.79 g/mol. Its IUPAC name is 3-chloro-5-(3-ethylmorpholin-4-yl)sulfonyl-4-fluoroaniline.

Molecular Properties

Compound Name3-chloro-5-(3-ethylmorpholin-4-yl)sulfonyl-4-fluoroaniline
PubChem CID43611690
Molecular FormulaC12H16ClFN2O3S
Molecular Weight322.79 g/mol
Exact Mass322.06
IUPAC Name3-chloro-5-(3-ethylmorpholin-4-yl)sulfonyl-4-fluoroaniline
SMILESCCC1COCCN1S(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C12H16ClFN2O3S/c1-2-9-7-19-4-3-16(9)20(17,18)11-6-8(15)5-10(13)12(11)14/h5-6,9H,2-4,7,15H2,1H3
InChIKeyPXHFYVKKHXEYHY-UHFFFAOYSA-N
XLogP1.86
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.86
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-(3-ethylmorpholin-4-yl)sulfonyl-4-fluoroaniline?
The IUPAC name of 3-chloro-5-(3-ethylmorpholin-4-yl)sulfonyl-4-fluoroaniline (CID 43611690) is 3-chloro-5-(3-ethylmorpholin-4-yl)sulfonyl-4-fluoroaniline.
What is the SMILES notation for 3-chloro-5-(3-ethylmorpholin-4-yl)sulfonyl-4-fluoroaniline?
The canonical SMILES for 3-chloro-5-(3-ethylmorpholin-4-yl)sulfonyl-4-fluoroaniline is CCC1COCCN1S(=O)(=O)c1cc(N)cc(Cl)c1F.
What is the InChIKey of 3-chloro-5-(3-ethylmorpholin-4-yl)sulfonyl-4-fluoroaniline?
The InChIKey is PXHFYVKKHXEYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O3S/c1-2-9-7-19-4-3-16(9)20(17,18)11-6-8(15)5-10(13)12(11)14/h5-6,9H,2-4,7,15H2,1H3.
What are the key properties of 3-chloro-5-(3-ethylmorpholin-4-yl)sulfonyl-4-fluoroaniline?
3-chloro-5-(3-ethylmorpholin-4-yl)sulfonyl-4-fluoroaniline has a molecular weight of 322.79 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3-ethylmorpholin-4-yl)sulfonyl-4-fluoroaniline is sourced from PubChem (CID 43611690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).