N-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide

C13H12ClFN2O2S — CID 75509038

IUPACN-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide
SMILESNc1cccc(CNS(=O)(=O)c2cc(F)ccc2Cl)c1
InChIInChI=1S/C13H12ClFN2O2S/c14-12-5-4-10(15)7-13(12)20(18,19)17-8-9-2-1-3-11(16)6-9/h1-7,17H,8,16H2
InChIKeyYDEJPAMOBJVEQB-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.54
Rot. Bonds4

About N-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide

N-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide (PubChem CID 75509038) has the molecular formula C13H12ClFN2O2S and a molecular weight of 314.77 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide
PubChem CID75509038
Molecular FormulaC13H12ClFN2O2S
Molecular Weight314.77 g/mol
Exact Mass314.03
IUPAC NameN-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide
SMILESNc1cccc(CNS(=O)(=O)c2cc(F)ccc2Cl)c1
InChIInChI=1S/C13H12ClFN2O2S/c14-12-5-4-10(15)7-13(12)20(18,19)17-8-9-2-1-3-11(16)6-9/h1-7,17H,8,16H2
InChIKeyYDEJPAMOBJVEQB-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

N-[(3-aminophenyl)methyl]-2-chlorobenzenesulfonamide
CID 43593530
N-[(2-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide
CID 105399556
2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide
CID 61400854
2-chloro-5-fluoro-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
CID 106386170
N-[(3-aminophenyl)methyl]-2,4,6-trichlorobenzenesulfonamide
CID 43593561
N-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide
CID 116527253
2-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 28970037
3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 28970051
5-amino-2-ethyl-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 43256679
N-[(2-bromophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide
CID 115610877
N-(2-aminoethyl)-2-chloro-5-fluorobenzenesulfonamide;hydrochloride
CID 86780565
5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide
CID 61109676

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide (CID 75509038) is N-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide is Nc1cccc(CNS(=O)(=O)c2cc(F)ccc2Cl)c1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide?
The InChIKey is YDEJPAMOBJVEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2S/c14-12-5-4-10(15)7-13(12)20(18,19)17-8-9-2-1-3-11(16)6-9/h1-7,17H,8,16H2.
What are the key properties of N-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide?
N-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide 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 N-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide is sourced from PubChem (CID 75509038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).