2-azaniumylethylsulfonyl-(2-chloro-4-fluorophenyl)azanide

C8H10ClFN2O2S — CID 29080299

IUPAC2-azaniumylethylsulfonyl-(2-chloro-4-fluorophenyl)azanide
SMILES[NH3+]CCS(=O)(=O)[N-]c1ccc(F)cc1Cl
InChIInChI=1S/C8H9ClFN2O2S/c9-7-5-6(10)1-2-8(7)12-15(13,14)4-3-11/h1-2,5H,3-4,11H2/q-1/p+1
InChIKeySPPPAKZXOIHZDJ-UHFFFAOYSA-O
MW252.70 g/mol
LogP1.06
Rot. Bonds4

About 2-azaniumylethylsulfonyl-(2-chloro-4-fluorophenyl)azanide

2-azaniumylethylsulfonyl-(2-chloro-4-fluorophenyl)azanide (PubChem CID 29080299) has the molecular formula C8H10ClFN2O2S and a molecular weight of 252.70 g/mol. Its IUPAC name is 2-azaniumylethylsulfonyl-(2-chloro-4-fluorophenyl)azanide.

Molecular Properties

Compound Name2-azaniumylethylsulfonyl-(2-chloro-4-fluorophenyl)azanide
PubChem CID29080299
Molecular FormulaC8H10ClFN2O2S
Molecular Weight252.70 g/mol
Exact Mass252.01
IUPAC Name2-azaniumylethylsulfonyl-(2-chloro-4-fluorophenyl)azanide
SMILES[NH3+]CCS(=O)(=O)[N-]c1ccc(F)cc1Cl
InChIInChI=1S/C8H9ClFN2O2S/c9-7-5-6(10)1-2-8(7)12-15(13,14)4-3-11/h1-2,5H,3-4,11H2/q-1/p+1
InChIKeySPPPAKZXOIHZDJ-UHFFFAOYSA-O
XLogP1.06
TPSA75.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethylsulfonyl-(2-chloro-4-fluorophenyl)azanide?
The IUPAC name of 2-azaniumylethylsulfonyl-(2-chloro-4-fluorophenyl)azanide (CID 29080299) is 2-azaniumylethylsulfonyl-(2-chloro-4-fluorophenyl)azanide.
What is the SMILES notation for 2-azaniumylethylsulfonyl-(2-chloro-4-fluorophenyl)azanide?
The canonical SMILES for 2-azaniumylethylsulfonyl-(2-chloro-4-fluorophenyl)azanide is [NH3+]CCS(=O)(=O)[N-]c1ccc(F)cc1Cl.
What is the InChIKey of 2-azaniumylethylsulfonyl-(2-chloro-4-fluorophenyl)azanide?
The InChIKey is SPPPAKZXOIHZDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H9ClFN2O2S/c9-7-5-6(10)1-2-8(7)12-15(13,14)4-3-11/h1-2,5H,3-4,11H2/q-1/p+1.
What are the key properties of 2-azaniumylethylsulfonyl-(2-chloro-4-fluorophenyl)azanide?
2-azaniumylethylsulfonyl-(2-chloro-4-fluorophenyl)azanide has a molecular weight of 252.70 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethylsulfonyl-(2-chloro-4-fluorophenyl)azanide is sourced from PubChem (CID 29080299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).