3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C26H30FN3O2S — CID 44523819

IUPAC3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCCC1)c1cccc(-c2ccc(CNCc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C26H30FN3O2S/c27-25-12-8-22(9-13-25)20-28-19-21-6-10-23(11-7-21)24-4-3-5-26(18-24)33(31,32)29-14-17-30-15-1-2-16-30/h3-13,18,28-29H,1-2,14-17,19-20H2
InChIKeyRCFCVPFKYSWTOZ-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.16
Rot. Bonds10

About 3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 44523819) has the molecular formula C26H30FN3O2S and a molecular weight of 467.61 g/mol. Its IUPAC name is 3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID44523819
Molecular FormulaC26H30FN3O2S
Molecular Weight467.61 g/mol
Exact Mass467.20
IUPAC Name3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCCC1)c1cccc(-c2ccc(CNCc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C26H30FN3O2S/c27-25-12-8-22(9-13-25)20-28-19-21-6-10-23(11-7-21)24-4-3-5-26(18-24)33(31,32)29-14-17-30-15-1-2-16-30/h3-13,18,28-29H,1-2,14-17,19-20H2
InChIKeyRCFCVPFKYSWTOZ-UHFFFAOYSA-N
XLogP4.16
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 44523791
3-fluoro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206339
5-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide
CID 44523787
3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 44523722
3-phenyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120999788
3-(2-pyrrolidin-1-ylethylsulfamoyl)benzenesulfonyl fluoride
CID 114958196
5-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 44523808
3-fluoro-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 84551613
3-fluoro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 18096859
2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide
CID 44523825
3-bromo-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206357
3-fluoro-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide
CID 100653397

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 44523819) is 3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is O=S(=O)(NCCN1CCCC1)c1cccc(-c2ccc(CNCc3ccc(F)cc3)cc2)c1.
What is the InChIKey of 3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is RCFCVPFKYSWTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O2S/c27-25-12-8-22(9-13-25)20-28-19-21-6-10-23(11-7-21)24-4-3-5-26(18-24)33(31,32)29-14-17-30-15-1-2-16-30/h3-13,18,28-29H,1-2,14-17,19-20H2.
What are the key properties of 3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 467.61 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 44523819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).