N-[2-[(3-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide

C11H16ClFN2O2S — CID 91659514

IUPACN-[2-[(3-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCNCc1cccc(Cl)c1F
InChIInChI=1S/C11H16ClFN2O2S/c1-2-18(16,17)15-7-6-14-8-9-4-3-5-10(12)11(9)13/h3-5,14-15H,2,6-8H2,1H3
InChIKeyJACBTYXXALFBIN-UHFFFAOYSA-N
MW294.78 g/mol
LogP1.51
Rot. Bonds7

About N-[2-[(3-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide

N-[2-[(3-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide (PubChem CID 91659514) has the molecular formula C11H16ClFN2O2S and a molecular weight of 294.78 g/mol. Its IUPAC name is N-[2-[(3-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide
PubChem CID91659514
Molecular FormulaC11H16ClFN2O2S
Molecular Weight294.78 g/mol
Exact Mass294.06
IUPAC NameN-[2-[(3-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCNCc1cccc(Cl)c1F
InChIInChI=1S/C11H16ClFN2O2S/c1-2-18(16,17)15-7-6-14-8-9-4-3-5-10(12)11(9)13/h3-5,14-15H,2,6-8H2,1H3
InChIKeyJACBTYXXALFBIN-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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Related Compounds

2-[(3-Chlorophenyl)methylazaniumyl]ethanesulfonate
CID 72200945
1-(3-chlorophenyl)-N-(3-methylsulfonylpropyl)cyclopentan-1-amine
CID 84598722
2-[(3-Chlorobenzyl)amino]ethanesulfonic Acid
CID 18439273
2-[(4-Chlorobenzyl)amino]ethanesulfonic Acid
CID 18439261
2-[(3-Chlorophenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 56672253
N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfonylpropan-2-amine
CID 75431868
N-[(2R)-2-amino-2-(3-chlorophenyl)ethyl]-3,5-difluoro-N-methylbenzenesulfonamide
CID 177376829
2-[(4-Chlorophenyl)methylsulfonylamino]ethyl-diethylazanium
CID 78225416
4-Amino-2-(m-chlorobenzyl)-3,3-dimethyl-5-phenyl-2,3-dihydroisothiazole 1,1-dioxide
CID 478588
1-(3-chloro-4-fluorophenyl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
CID 103043001
2-[(5-Chloro-2-fluorophenyl)methyl-methylamino]ethanethioamide
CID 103046586
N-((1-benzylpiperidin-4-yl)methyl)-1-(3-chlorophenyl)methanesulfonamide
CID 16887834

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide?
The IUPAC name of N-[2-[(3-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide (CID 91659514) is N-[2-[(3-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[(3-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[(3-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCNCc1cccc(Cl)c1F.
What is the InChIKey of N-[2-[(3-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide?
The InChIKey is JACBTYXXALFBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN2O2S/c1-2-18(16,17)15-7-6-14-8-9-4-3-5-10(12)11(9)13/h3-5,14-15H,2,6-8H2,1H3.
What are the key properties of N-[2-[(3-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide?
N-[2-[(3-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-[(3-chloro-2-fluorophenyl)methylamino]ethyl]ethanesulfonamide is sourced from PubChem (CID 91659514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).