N-[2-[(4-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide

C11H16ClFN2O2S — CID 99827617

IUPACN-[2-[(4-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCNCc1ccc(Cl)cc1F
InChIInChI=1S/C11H16ClFN2O2S/c1-2-18(16,17)15-6-5-14-8-9-3-4-10(12)7-11(9)13/h3-4,7,14-15H,2,5-6,8H2,1H3
InChIKeyCKGDQRBYDISRCN-UHFFFAOYSA-N
MW294.78 g/mol
LogP1.51
Rot. Bonds7

About N-[2-[(4-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide

N-[2-[(4-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide (PubChem CID 99827617) has the molecular formula C11H16ClFN2O2S and a molecular weight of 294.78 g/mol. Its IUPAC name is N-[2-[(4-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide
PubChem CID99827617
Molecular FormulaC11H16ClFN2O2S
Molecular Weight294.78 g/mol
Exact Mass294.06
IUPAC NameN-[2-[(4-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCNCc1ccc(Cl)cc1F
InChIInChI=1S/C11H16ClFN2O2S/c1-2-18(16,17)15-6-5-14-8-9-3-4-10(12)7-11(9)13/h3-4,7,14-15H,2,5-6,8H2,1H3
InChIKeyCKGDQRBYDISRCN-UHFFFAOYSA-N
XLogP1.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide?
The IUPAC name of N-[2-[(4-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide (CID 99827617) is N-[2-[(4-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[(4-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[(4-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCNCc1ccc(Cl)cc1F.
What is the InChIKey of N-[2-[(4-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide?
The InChIKey is CKGDQRBYDISRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN2O2S/c1-2-18(16,17)15-6-5-14-8-9-3-4-10(12)7-11(9)13/h3-4,7,14-15H,2,5-6,8H2,1H3.
What are the key properties of N-[2-[(4-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide?
N-[2-[(4-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide has a molecular weight of 294.78 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide is sourced from PubChem (CID 99827617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).