3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzenesulfonamide

C15H16ClFN2O2S — CID 3854254

IUPAC3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzenesulfonamide
SMILESCN(C)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C15H16ClFN2O2S/c1-19(2)12-5-3-11(4-6-12)10-18-22(20,21)13-7-8-15(17)14(16)9-13/h3-9,18H,10H2,1-2H3
InChIKeyFELUBFGXFQHCND-UHFFFAOYSA-N
MW342.82 g/mol
LogP3.02
Rot. Bonds5

About 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzenesulfonamide

3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 3854254) has the molecular formula C15H16ClFN2O2S and a molecular weight of 342.82 g/mol. Its IUPAC name is 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzenesulfonamide
PubChem CID3854254
Molecular FormulaC15H16ClFN2O2S
Molecular Weight342.82 g/mol
Exact Mass342.06
IUPAC Name3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzenesulfonamide
SMILESCN(C)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C15H16ClFN2O2S/c1-19(2)12-5-3-11(4-6-12)10-18-22(20,21)13-7-8-15(17)14(16)9-13/h3-9,18H,10H2,1-2H3
InChIKeyFELUBFGXFQHCND-UHFFFAOYSA-N
XLogP3.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[(3-Chloro-benzenesulfonyl)-p-tolyl-amino]-N,N-diethyl-acetamide
CID 44580808
N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide
CID 71584050
N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-fluorobenzenesulfonamide
CID 71584155
4-chloro-N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]benzenesulfonamide
CID 71584156
N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide
CID 71584158
N-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]-3-methylbenzenesulfonamide
CID 71584159
4-chloro-N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)benzenesulfonamide
CID 71584279
2,5-dichloro-N-ethyl-N-(2-methylphenyl)benzenesulfonamide
CID 796394
3-chloro-N-[4-(dimethylamino)phenyl]benzenesulfonamide
CID 2489123
4-chloro-N-[4-(4-methylpiperazino)benzyl]benzenesulfonamide
CID 2738592
2-chloro-4-fluoro-N-[4-(4-methylpiperazino)benzyl]benzenesulfonamide
CID 2738595
4-chloro-N-[2-(4-methylanilino)-2-phenylethyl]benzenesulfonamide
CID 2898209

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzenesulfonamide (CID 3854254) is 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzenesulfonamide is CN(C)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is FELUBFGXFQHCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O2S/c1-19(2)12-5-3-11(4-6-12)10-18-22(20,21)13-7-8-15(17)14(16)9-13/h3-9,18H,10H2,1-2H3.
What are the key properties of 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 342.82 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 3854254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).