5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)-1,2-dimethylpyrrole-3-sulfonamide

C22H20FN3O3S2 — CID 53104415

IUPAC5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)-1,2-dimethylpyrrole-3-sulfonamide
SMILESCOc1cccc(NS(=O)(=O)c2cc(-c3nc(-c4ccc(F)cc4)cs3)n(C)c2C)c1
InChIInChI=1S/C22H20FN3O3S2/c1-14-21(31(27,28)25-17-5-4-6-18(11-17)29-3)12-20(26(14)2)22-24-19(13-30-22)15-7-9-16(23)10-8-15/h4-13,25H,1-3H3
InChIKeyVTAQYVZKTZIXQK-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.07
Rot. Bonds6

About 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)-1,2-dimethylpyrrole-3-sulfonamide

5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)-1,2-dimethylpyrrole-3-sulfonamide (PubChem CID 53104415) has the molecular formula C22H20FN3O3S2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)-1,2-dimethylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)-1,2-dimethylpyrrole-3-sulfonamide
PubChem CID53104415
Molecular FormulaC22H20FN3O3S2
Molecular Weight457.55 g/mol
Exact Mass457.09
IUPAC Name5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)-1,2-dimethylpyrrole-3-sulfonamide
SMILESCOc1cccc(NS(=O)(=O)c2cc(-c3nc(-c4ccc(F)cc4)cs3)n(C)c2C)c1
InChIInChI=1S/C22H20FN3O3S2/c1-14-21(31(27,28)25-17-5-4-6-18(11-17)29-3)12-20(26(14)2)22-24-19(13-30-22)15-7-9-16(23)10-8-15/h4-13,25H,1-3H3
InChIKeyVTAQYVZKTZIXQK-UHFFFAOYSA-N
XLogP5.07
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,2-dimethyl-N-phenyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide
CID 53035430
N-benzyl-5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,2-dimethylpyrrole-3-sulfonamide
CID 53035453
N-[(4-fluorophenyl)methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide
CID 53035420
2,5-dimethoxy-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 108784145
N-[[4-(dimethylamino)phenyl]methyl]-1,2-dimethyl-5-(4-phenyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide
CID 53104381
N-(2-chlorophenyl)-1,2-dimethyl-5-(4-methyl-1,3-thiazol-2-yl)pyrrole-3-sulfonamide
CID 53035527
5-fluoro-2-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 17018087
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-phenyl-1,3-thiazole
CID 20972310
4-methoxy-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 1203751
N-(3-methoxyphenyl)-2-[2-[(3-methoxyphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 122220853
4-fluoro-2-methyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 24656453
2,5-difluoro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 9240048

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)-1,2-dimethylpyrrole-3-sulfonamide?
The IUPAC name of 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)-1,2-dimethylpyrrole-3-sulfonamide (CID 53104415) is 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)-1,2-dimethylpyrrole-3-sulfonamide.
What is the SMILES notation for 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)-1,2-dimethylpyrrole-3-sulfonamide?
The canonical SMILES for 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)-1,2-dimethylpyrrole-3-sulfonamide is COc1cccc(NS(=O)(=O)c2cc(-c3nc(-c4ccc(F)cc4)cs3)n(C)c2C)c1.
What is the InChIKey of 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)-1,2-dimethylpyrrole-3-sulfonamide?
The InChIKey is VTAQYVZKTZIXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S2/c1-14-21(31(27,28)25-17-5-4-6-18(11-17)29-3)12-20(26(14)2)22-24-19(13-30-22)15-7-9-16(23)10-8-15/h4-13,25H,1-3H3.
What are the key properties of 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)-1,2-dimethylpyrrole-3-sulfonamide?
5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)-1,2-dimethylpyrrole-3-sulfonamide has a molecular weight of 457.55 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-(3-methoxyphenyl)-1,2-dimethylpyrrole-3-sulfonamide is sourced from PubChem (CID 53104415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).