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

C13H12ClFN2O2S — CID 28970037

IUPAC2-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
SMILESNc1cc(Cl)ccc1S(=O)(=O)NCc1cccc(F)c1
InChIInChI=1S/C13H12ClFN2O2S/c14-10-4-5-13(12(16)7-10)20(18,19)17-8-9-2-1-3-11(15)6-9/h1-7,17H,8,16H2
InChIKeyIEKUTFPGPKKRGT-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.54
Rot. Bonds4

About 2-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide

2-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 28970037) has the molecular formula C13H12ClFN2O2S and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
PubChem CID28970037
Molecular FormulaC13H12ClFN2O2S
Molecular Weight314.77 g/mol
Exact Mass314.03
IUPAC Name2-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
SMILESNc1cc(Cl)ccc1S(=O)(=O)NCc1cccc(F)c1
InChIInChI=1S/C13H12ClFN2O2S/c14-10-4-5-13(12(16)7-10)20(18,19)17-8-9-2-1-3-11(15)6-9/h1-7,17H,8,16H2
InChIKeyIEKUTFPGPKKRGT-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

5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide
CID 61109676
2-amino-5-chloro-N-[(3-chlorophenyl)methyl]benzenesulfonamide
CID 61108918
3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 28970051
N-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide
CID 75509038
3-fluoro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 25046873
N-[(3-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 81241692
4-amino-N-[(3-fluorophenyl)methyl]-2-methoxybenzenesulfonamide
CID 43258744
2-amino-4-chloro-N-(furan-2-ylmethyl)benzenesulfonamide
CID 28555278
5-amino-2-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 43256679
N-[[4-(aminomethyl)phenyl]methyl]-4-chloro-2-fluorobenzenesulfonamide
CID 81094378
2-amino-4-chloro-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 60903343
2-amino-4-chloro-N-(2,2-difluoroethyl)benzenesulfonamide
CID 115405321

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide (CID 28970037) is 2-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide is Nc1cc(Cl)ccc1S(=O)(=O)NCc1cccc(F)c1.
What is the InChIKey of 2-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is IEKUTFPGPKKRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2S/c14-10-4-5-13(12(16)7-10)20(18,19)17-8-9-2-1-3-11(15)6-9/h1-7,17H,8,16H2.
What are the key properties of 2-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
2-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 2-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 28970037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).