4-chloro-2-fluoro-N-[[3-(propan-2-ylamino)phenyl]methyl]benzenesulfonamide

C16H18ClFN2O2S — CID 71855196

IUPAC4-chloro-2-fluoro-N-[[3-(propan-2-ylamino)phenyl]methyl]benzenesulfonamide
SMILESCC(C)Nc1cccc(CNS(=O)(=O)c2ccc(Cl)cc2F)c1
InChIInChI=1S/C16H18ClFN2O2S/c1-11(2)20-14-5-3-4-12(8-14)10-19-23(21,22)16-7-6-13(17)9-15(16)18/h3-9,11,19-20H,10H2,1-2H3
InChIKeyBJUDZKFLHRHZKX-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.78
Rot. Bonds6

About 4-chloro-2-fluoro-N-[[3-(propan-2-ylamino)phenyl]methyl]benzenesulfonamide

4-chloro-2-fluoro-N-[[3-(propan-2-ylamino)phenyl]methyl]benzenesulfonamide (PubChem CID 71855196) has the molecular formula C16H18ClFN2O2S and a molecular weight of 356.85 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[[3-(propan-2-ylamino)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-[[3-(propan-2-ylamino)phenyl]methyl]benzenesulfonamide
PubChem CID71855196
Molecular FormulaC16H18ClFN2O2S
Molecular Weight356.85 g/mol
Exact Mass356.08
IUPAC Name4-chloro-2-fluoro-N-[[3-(propan-2-ylamino)phenyl]methyl]benzenesulfonamide
SMILESCC(C)Nc1cccc(CNS(=O)(=O)c2ccc(Cl)cc2F)c1
InChIInChI=1S/C16H18ClFN2O2S/c1-11(2)20-14-5-3-4-12(8-14)10-19-23(21,22)16-7-6-13(17)9-15(16)18/h3-9,11,19-20H,10H2,1-2H3
InChIKeyBJUDZKFLHRHZKX-UHFFFAOYSA-N
XLogP3.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-4-chloro-2-fluorobenzenesulfonamide
CID 81094378
4-chloro-2-fluoro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 26947494
4-chloro-2-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 26948090
[4-[[(4-chloro-2-fluorophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium
CID 9191387
4-chloro-2-fluoro-N-(2-hydroxy-3-methylbutyl)benzenesulfonamide
CID 115755068
2-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 28970037
5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide
CID 61109676
N-[[3-(chloromethyl)phenyl]methyl]-2-fluorobenzenesulfonamide
CID 65032551
N-[(3-chloro-4-fluorophenyl)methyl]-2-fluorobenzenesulfonamide
CID 62537779
2-amino-5-chloro-N-[(3-chlorophenyl)methyl]benzenesulfonamide
CID 61108918
5-chloro-N-[(3-chlorophenyl)methyl]-2-methoxybenzenesulfonamide
CID 25045685
N-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide
CID 116527253

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[[3-(propan-2-ylamino)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-2-fluoro-N-[[3-(propan-2-ylamino)phenyl]methyl]benzenesulfonamide (CID 71855196) is 4-chloro-2-fluoro-N-[[3-(propan-2-ylamino)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-fluoro-N-[[3-(propan-2-ylamino)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-2-fluoro-N-[[3-(propan-2-ylamino)phenyl]methyl]benzenesulfonamide is CC(C)Nc1cccc(CNS(=O)(=O)c2ccc(Cl)cc2F)c1.
What is the InChIKey of 4-chloro-2-fluoro-N-[[3-(propan-2-ylamino)phenyl]methyl]benzenesulfonamide?
The InChIKey is BJUDZKFLHRHZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O2S/c1-11(2)20-14-5-3-4-12(8-14)10-19-23(21,22)16-7-6-13(17)9-15(16)18/h3-9,11,19-20H,10H2,1-2H3.
What are the key properties of 4-chloro-2-fluoro-N-[[3-(propan-2-ylamino)phenyl]methyl]benzenesulfonamide?
4-chloro-2-fluoro-N-[[3-(propan-2-ylamino)phenyl]methyl]benzenesulfonamide has a molecular weight of 356.85 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-[[3-(propan-2-ylamino)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 71855196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).