3-fluoro-4-methoxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide

C21H21FN2O3S — CID 121084554

IUPAC3-fluoro-4-methoxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccn2)cc1F
InChIInChI=1S/C21H21FN2O3S/c1-27-21-11-10-19(15-20(21)22)28(25,26)24(16-18-9-5-6-13-23-18)14-12-17-7-3-2-4-8-17/h2-11,13,15H,12,14,16H2,1H3
InChIKeyMVWHUAUGQZXVPH-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.66
Rot. Bonds8

About 3-fluoro-4-methoxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide

3-fluoro-4-methoxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 121084554) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID121084554
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name3-fluoro-4-methoxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccn2)cc1F
InChIInChI=1S/C21H21FN2O3S/c1-27-21-11-10-19(15-20(21)22)28(25,26)24(16-18-9-5-6-13-23-18)14-12-17-7-3-2-4-8-17/h2-11,13,15H,12,14,16H2,1H3
InChIKeyMVWHUAUGQZXVPH-UHFFFAOYSA-N
XLogP3.66
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 121084565
3-chloro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 121084535
N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 42701827
N-[4-[2-phenylethyl(pyridin-2-ylmethyl)sulfamoyl]phenyl]acetamide
CID 121084567
3-bromo-4-methoxy-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 51889739
4-(2-chloroethyl)-N-(3-methoxypropyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 4209599
4-(1,1-dioxothiazinan-2-yl)-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 71796625
ethyl 2-[(3,4-difluorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]acetate
CID 3855455
5-fluoro-2-methoxy-N-(pyridin-2-ylmethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 52907215
4-fluoro-N,3-dimethyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 110724645
N-(2-aminoethyl)-N-benzyl-4-methoxy-3-methylbenzenesulfonamide;hydrochloride
CID 120584192
2-fluoro-N-[[3-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 42406466

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-methoxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 121084554) is 3-fluoro-4-methoxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccn2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is MVWHUAUGQZXVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-27-21-11-10-19(15-20(21)22)28(25,26)24(16-18-9-5-6-13-23-18)14-12-17-7-3-2-4-8-17/h2-11,13,15H,12,14,16H2,1H3.
What are the key properties of 3-fluoro-4-methoxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
3-fluoro-4-methoxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 400.48 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 121084554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).