3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5-fluorobenzenesulfonamide

C13H11ClF2N2O2S — CID 63322498

IUPAC3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5-fluorobenzenesulfonamide
SMILESNc1cc(F)cc(S(=O)(=O)NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C13H11ClF2N2O2S/c14-12-3-8(1-2-13(12)16)7-18-21(19,20)11-5-9(15)4-10(17)6-11/h1-6,18H,7,17H2
InChIKeyAAGLNNNCZDZTQK-UHFFFAOYSA-N
MW332.76 g/mol
LogP2.68
Rot. Bonds4

About 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5-fluorobenzenesulfonamide

3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5-fluorobenzenesulfonamide (PubChem CID 63322498) has the molecular formula C13H11ClF2N2O2S and a molecular weight of 332.76 g/mol. Its IUPAC name is 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5-fluorobenzenesulfonamide
PubChem CID63322498
Molecular FormulaC13H11ClF2N2O2S
Molecular Weight332.76 g/mol
Exact Mass332.02
IUPAC Name3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5-fluorobenzenesulfonamide
SMILESNc1cc(F)cc(S(=O)(=O)NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C13H11ClF2N2O2S/c14-12-3-8(1-2-13(12)16)7-18-21(19,20)11-5-9(15)4-10(17)6-11/h1-6,18H,7,17H2
InChIKeyAAGLNNNCZDZTQK-UHFFFAOYSA-N
XLogP2.68
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 62539057
3-amino-N-[2-(4-chlorophenyl)ethyl]-5-fluorobenzenesulfonamide
CID 63322099
4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 115330027
N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 3752569
3-chloro-N-[(4-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 26945724
3-amino-N-[(4-cyanophenyl)methyl]-5-fluorobenzenesulfonamide
CID 63322839
3-chloro-4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 24581072
N-[(3-chloro-4-fluorophenyl)methyl]-2-fluorobenzenesulfonamide
CID 62537779
5-amino-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 62537243
3-chloro-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 25039269
6-amino-5-chloro-N-[(3,4-difluorophenyl)methyl]pyridine-3-sulfonamide
CID 64602447
5-[(3-chloro-4-fluorophenyl)methylsulfamoyl]furan-2-carboxylic acid
CID 62539404

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5-fluorobenzenesulfonamide?
The IUPAC name of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5-fluorobenzenesulfonamide (CID 63322498) is 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5-fluorobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5-fluorobenzenesulfonamide?
The canonical SMILES for 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5-fluorobenzenesulfonamide is Nc1cc(F)cc(S(=O)(=O)NCc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5-fluorobenzenesulfonamide?
The InChIKey is AAGLNNNCZDZTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2O2S/c14-12-3-8(1-2-13(12)16)7-18-21(19,20)11-5-9(15)4-10(17)6-11/h1-6,18H,7,17H2.
What are the key properties of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5-fluorobenzenesulfonamide?
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5-fluorobenzenesulfonamide has a molecular weight of 332.76 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5-fluorobenzenesulfonamide is sourced from PubChem (CID 63322498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).