N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

C22H16FN3O3S2 — CID 22640625

IUPACN-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(C2=NCCc3ccc(F)cc32)cc1)c1ccc(-c2ccon2)s1
InChIInChI=1S/C22H16FN3O3S2/c23-16-4-1-14-9-11-24-22(18(14)13-16)15-2-5-17(6-3-15)26-31(27,28)21-8-7-20(30-21)19-10-12-29-25-19/h1-8,10,12-13,26H,9,11H2
InChIKeySQBBTERCRAWMPL-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.74
Rot. Bonds5

About N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide (PubChem CID 22640625) has the molecular formula C22H16FN3O3S2 and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
PubChem CID22640625
Molecular FormulaC22H16FN3O3S2
Molecular Weight453.52 g/mol
Exact Mass453.06
IUPAC NameN-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(C2=NCCc3ccc(F)cc32)cc1)c1ccc(-c2ccon2)s1
InChIInChI=1S/C22H16FN3O3S2/c23-16-4-1-14-9-11-24-22(18(14)13-16)15-2-5-17(6-3-15)26-31(27,28)21-8-7-20(30-21)19-10-12-29-25-19/h1-8,10,12-13,26H,9,11H2
InChIKeySQBBTERCRAWMPL-UHFFFAOYSA-N
XLogP4.74
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
CID 10099638
5-Isoxazol-3-yl-thiophene-2-sulfonic acid (5-dimethylsulfamoyl-2-methyl-phenyl)-amide
CID 2812460
N-{[4-(Dimethylamino)phenyl]methyl}-5-[5-(trifluoromethyl)-1,2-oxazol-3-YL]thiophene-2-sulfonamide
CID 16025256
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
CID 172434323
N-(1-benzylpiperidin-4-yl)-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
CID 172438357
N-[(3-methylphenyl)methyl]-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 20936017
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
CID 2738608
N-[(2,4-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
CID 2739886
N-benzyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 2742810
3-[5-(4-Benzhydrylpiperidin-1-yl)sulfonylthiophen-2-yl]-5-(trifluoromethyl)-1,2-oxazole
CID 2823121
2-({5-[5-(Trifluoromethyl)-1,2-oxazol-3-YL]thiophen-2-YL}sulfonyl)-1,2,3,4-tetrahydroisoquinoline
CID 20935919
N-(2-phenylethyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonamide
CID 20935931

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide (CID 22640625) is N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide is O=S(=O)(Nc1ccc(C2=NCCc3ccc(F)cc32)cc1)c1ccc(-c2ccon2)s1.
What is the InChIKey of N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
The InChIKey is SQBBTERCRAWMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3S2/c23-16-4-1-14-9-11-24-22(18(14)13-16)15-2-5-17(6-3-15)26-31(27,28)21-8-7-20(30-21)19-10-12-29-25-19/h1-8,10,12-13,26H,9,11H2.
What are the key properties of N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide?
N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide has a molecular weight of 453.52 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-fluoro-3,4-dihydroisoquinolin-1-yl)phenyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 22640625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).