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

C26H29F2N3O2S — CID 44523791

IUPAC2-fluoro-4-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCCC1)c1ccc(-c2cccc(CNCc3ccc(F)cc3)c2)cc1F
InChIInChI=1S/C26H29F2N3O2S/c27-24-9-6-20(7-10-24)18-29-19-21-4-3-5-22(16-21)23-8-11-26(25(28)17-23)34(32,33)30-12-15-31-13-1-2-14-31/h3-11,16-17,29-30H,1-2,12-15,18-19H2
InChIKeyIUGOWBOIQZYFAX-UHFFFAOYSA-N
MW485.60 g/mol
LogP4.30
Rot. Bonds10

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

2-fluoro-4-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 44523791) has the molecular formula C26H29F2N3O2S and a molecular weight of 485.60 g/mol. Its IUPAC name is 2-fluoro-4-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID44523791
Molecular FormulaC26H29F2N3O2S
Molecular Weight485.60 g/mol
Exact Mass485.19
IUPAC Name2-fluoro-4-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCCC1)c1ccc(-c2cccc(CNCc3ccc(F)cc3)c2)cc1F
InChIInChI=1S/C26H29F2N3O2S/c27-24-9-6-20(7-10-24)18-29-19-21-4-3-5-22(16-21)23-8-11-26(25(28)17-23)34(32,33)30-12-15-31-13-1-2-14-31/h3-11,16-17,29-30H,1-2,12-15,18-19H2
InChIKeyIUGOWBOIQZYFAX-UHFFFAOYSA-N
XLogP4.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 44523819
5-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide
CID 44523787
2-methyl-N-(2-pyrrolidin-1-ylethyl)-4-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide
CID 44523825
4-chloro-2-fluoro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206353
5-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 44523808
2-chloro-4-fluoro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206367
2-methoxy-N-(2-pyrrolidin-1-ylethyl)-5-[4-[(thiophen-3-ylmethylamino)methyl]phenyl]benzenesulfonamide
CID 44523807
3-fluoro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206339
N-[(4-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657718
N-[(3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657741
4-[2-methoxy-5-[(thiophen-3-ylmethylamino)methyl]phenyl]-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 44523691
2,5-difluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 42267664

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 44523791) is 2-fluoro-4-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is O=S(=O)(NCCN1CCCC1)c1ccc(-c2cccc(CNCc3ccc(F)cc3)c2)cc1F.
What is the InChIKey of 2-fluoro-4-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is IUGOWBOIQZYFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O2S/c27-24-9-6-20(7-10-24)18-29-19-21-4-3-5-22(16-21)23-8-11-26(25(28)17-23)34(32,33)30-12-15-31-13-1-2-14-31/h3-11,16-17,29-30H,1-2,12-15,18-19H2.
What are the key properties of 2-fluoro-4-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
2-fluoro-4-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 485.60 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[[(4-fluorophenyl)methylamino]methyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 44523791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).