N-[4-[benzyl(propan-2-yl)amino]phenyl]-4-fluorobenzenesulfonamide

C22H23FN2O2S — CID 112985063

IUPACN-[4-[benzyl(propan-2-yl)amino]phenyl]-4-fluorobenzenesulfonamide
SMILESCC(C)N(Cc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H23FN2O2S/c1-17(2)25(16-18-6-4-3-5-7-18)21-12-10-20(11-13-21)24-28(26,27)22-14-8-19(23)9-15-22/h3-15,17,24H,16H2,1-2H3
InChIKeyBELQJTFIIBLOMA-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.04
Rot. Bonds7

About N-[4-[benzyl(propan-2-yl)amino]phenyl]-4-fluorobenzenesulfonamide

N-[4-[benzyl(propan-2-yl)amino]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 112985063) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is N-[4-[benzyl(propan-2-yl)amino]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[benzyl(propan-2-yl)amino]phenyl]-4-fluorobenzenesulfonamide
PubChem CID112985063
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC NameN-[4-[benzyl(propan-2-yl)amino]phenyl]-4-fluorobenzenesulfonamide
SMILESCC(C)N(Cc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H23FN2O2S/c1-17(2)25(16-18-6-4-3-5-7-18)21-12-10-20(11-13-21)24-28(26,27)22-14-8-19(23)9-15-22/h3-15,17,24H,16H2,1-2H3
InChIKeyBELQJTFIIBLOMA-UHFFFAOYSA-N
XLogP5.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[benzyl(propan-2-yl)amino]phenyl]benzenesulfonamide
CID 112985062
4-[(4-fluorophenyl)sulfonylamino]-N-methyl-N-phenylbenzamide
CID 51161114
2-[benzyl-[2-[4-[(4-fluorophenyl)sulfamoyl]phenoxy]acetyl]amino]-N-(3-hydroxypropyl)propanamide
CID 133148647
4-fluoro-N-[4-(2-phenylethynyl)phenyl]benzenesulfonamide
CID 1472868
N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-methylacetamide
CID 3819698
N-[4-(bromomethyl)phenyl]-4-fluorobenzenesulfonamide
CID 18629013
4-[(4-fluorophenyl)sulfonylamino]-N-[(2R)-2-phenylpropyl]benzamide
CID 9164346
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetic acid
CID 672063
(2S)-2-[benzyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]-N-hydroxypropanamide
CID 101074343
4-[(4-fluorophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 9315283
4-[(4-fluorophenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 9315282
4-[(4-fluorophenyl)sulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 1164234

Frequently Asked Questions

What is the IUPAC name of N-[4-[benzyl(propan-2-yl)amino]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[benzyl(propan-2-yl)amino]phenyl]-4-fluorobenzenesulfonamide (CID 112985063) is N-[4-[benzyl(propan-2-yl)amino]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[benzyl(propan-2-yl)amino]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[benzyl(propan-2-yl)amino]phenyl]-4-fluorobenzenesulfonamide is CC(C)N(Cc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-[benzyl(propan-2-yl)amino]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is BELQJTFIIBLOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c1-17(2)25(16-18-6-4-3-5-7-18)21-12-10-20(11-13-21)24-28(26,27)22-14-8-19(23)9-15-22/h3-15,17,24H,16H2,1-2H3.
What are the key properties of N-[4-[benzyl(propan-2-yl)amino]phenyl]-4-fluorobenzenesulfonamide?
N-[4-[benzyl(propan-2-yl)amino]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 398.50 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[benzyl(propan-2-yl)amino]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 112985063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).