4-fluoro-N-methyl-N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]phenyl]benzenesulfonamide

C22H23FN2O4S — CID 2078108

IUPAC4-fluoro-N-methyl-N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]phenyl]benzenesulfonamide
SMILESCc1cc(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)c(C)n1C
InChIInChI=1S/C22H23FN2O4S/c1-15-13-21(16(2)24(15)3)22(26)14-29-19-9-7-18(8-10-19)25(4)30(27,28)20-11-5-17(23)6-12-20/h5-13H,14H2,1-4H3
InChIKeyYKAVEXBCPOIVGR-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.87
Rot. Bonds7

About 4-fluoro-N-methyl-N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]phenyl]benzenesulfonamide

4-fluoro-N-methyl-N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]phenyl]benzenesulfonamide (PubChem CID 2078108) has the molecular formula C22H23FN2O4S and a molecular weight of 430.50 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]phenyl]benzenesulfonamide
PubChem CID2078108
Molecular FormulaC22H23FN2O4S
Molecular Weight430.50 g/mol
Exact Mass430.14
IUPAC Name4-fluoro-N-methyl-N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]phenyl]benzenesulfonamide
SMILESCc1cc(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)c(C)n1C
InChIInChI=1S/C22H23FN2O4S/c1-15-13-21(16(2)24(15)3)22(26)14-29-19-9-7-18(8-10-19)25(4)30(27,28)20-11-5-17(23)6-12-20/h5-13H,14H2,1-4H3
InChIKeyYKAVEXBCPOIVGR-UHFFFAOYSA-N
XLogP3.87
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]phenyl]-4-fluoro-N-methylbenzenesulfonamide
CID 2079174
2-[4-(hydroxymethyl)phenoxy]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 60623742
2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2107143
phenacyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 2357304
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenoxy)ethanone
CID 110656353
2-(2,3-difluorophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 63037476
N-methyl-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 17247189
2-(3,5-dichlorophenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 60623947
2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2335887
N-methyl-N-[4-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]phenyl]benzenesulfonamide
CID 4825814
N,4-dimethyl-N-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 17247239
4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7818560

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-methyl-N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]phenyl]benzenesulfonamide (CID 2078108) is 4-fluoro-N-methyl-N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-methyl-N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]phenyl]benzenesulfonamide is Cc1cc(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)c(C)n1C.
What is the InChIKey of 4-fluoro-N-methyl-N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]phenyl]benzenesulfonamide?
The InChIKey is YKAVEXBCPOIVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4S/c1-15-13-21(16(2)24(15)3)22(26)14-29-19-9-7-18(8-10-19)25(4)30(27,28)20-11-5-17(23)6-12-20/h5-13H,14H2,1-4H3.
What are the key properties of 4-fluoro-N-methyl-N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]phenyl]benzenesulfonamide?
4-fluoro-N-methyl-N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]phenyl]benzenesulfonamide has a molecular weight of 430.50 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-[4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 2078108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).