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

C13H12ClFN2O2S — CID 28970051

IUPAC3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCc2cccc(F)c2)ccc1Cl
InChIInChI=1S/C13H12ClFN2O2S/c14-12-5-4-11(7-13(12)16)20(18,19)17-8-9-2-1-3-10(15)6-9/h1-7,17H,8,16H2
InChIKeyDAIAYAWLTUNAFL-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.54
Rot. Bonds4

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

3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 28970051) has the molecular formula C13H12ClFN2O2S and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
PubChem CID28970051
Molecular FormulaC13H12ClFN2O2S
Molecular Weight314.77 g/mol
Exact Mass314.03
IUPAC Name3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCc2cccc(F)c2)ccc1Cl
InChIInChI=1S/C13H12ClFN2O2S/c14-12-5-4-11(7-13(12)16)20(18,19)17-8-9-2-1-3-10(15)6-9/h1-7,17H,8,16H2
InChIKeyDAIAYAWLTUNAFL-UHFFFAOYSA-N
XLogP2.54
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.54
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-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 43258739
3-fluoro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 25046873
3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 62539057
3-amino-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 61028920
3-amino-4-chloro-N-[(4-ethylphenyl)methyl]benzenesulfonamide
CID 106899207
2-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 28970037
4-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 43662811
N-[(3,5-dichlorophenyl)methyl]-3-fluorobenzenesulfonamide
CID 3858076
N-[(3-fluorophenyl)methyl]-4-(methylamino)benzenesulfonamide
CID 43332122
N-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide
CID 75509038
N-[[3-(bromomethyl)phenyl]methyl]-3-fluorobenzenesulfonamide
CID 114297989
3-amino-N-benzyl-4-fluorobenzenesulfonamide
CID 29272366

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide (CID 28970051) is 3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide is Nc1cc(S(=O)(=O)NCc2cccc(F)c2)ccc1Cl.
What is the InChIKey of 3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is DAIAYAWLTUNAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2S/c14-12-5-4-11(7-13(12)16)20(18,19)17-8-9-2-1-3-10(15)6-9/h1-7,17H,8,16H2.
What are the key properties of 3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 314.77 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 28970051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).