N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide

C21H23FN2O4S — CID 20963963

IUPACN-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCc2cc(C)n(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C21H23FN2O4S/c1-14-11-16(15(2)24(14)18-7-5-17(22)6-8-18)13-23-29(25,26)21-12-19(27-3)9-10-20(21)28-4/h5-12,23H,13H2,1-4H3
InChIKeyQVXWBKOVQQHVBR-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.73
Rot. Bonds7

About N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide

N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 20963963) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide
PubChem CID20963963
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC NameN-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)NCc2cc(C)n(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C21H23FN2O4S/c1-14-11-16(15(2)24(14)18-7-5-17(22)6-8-18)13-23-29(25,26)21-12-19(27-3)9-10-20(21)28-4/h5-12,23H,13H2,1-4H3
InChIKeyQVXWBKOVQQHVBR-UHFFFAOYSA-N
XLogP3.73
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3678279
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3750289
4-methoxy-2-methyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzenesulfonamide
CID 110642092
5-fluoro-2-methoxy-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 53288976
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-1-(4-fluorophenyl)methanesulfonamide
CID 110416549
2-methoxy-4,5-dimethyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzenesulfonamide
CID 110642099
2,5-dimethoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 786081
N-[[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]methyl]-2,5-dimethoxybenzenesulfonamide
CID 53009052
N-[(2-chlorophenyl)methyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 16644774
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,5-dimethoxybenzenesulfonamide
CID 39660154
3-[(2,5-dimethoxyphenyl)methylsulfamoyl]-4-fluorobenzoic acid
CID 9160130
2,5-dimethoxy-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 27665440

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide (CID 20963963) is N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NCc2cc(C)n(-c3ccc(F)cc3)c2C)c1.
What is the InChIKey of N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is QVXWBKOVQQHVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-14-11-16(15(2)24(14)18-7-5-17(22)6-8-18)13-23-29(25,26)21-12-19(27-3)9-10-20(21)28-4/h5-12,23H,13H2,1-4H3.
What are the key properties of N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide?
N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 418.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 20963963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).