1-(3-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide

C22H20N4O2S2 — CID 86687517

IUPAC1-(3-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(N3CCC(c4ccccc4)C3)nccc2c1
InChIInChI=1S/C22H20N4O2S2/c27-30(28,25-22-24-11-13-29-22)19-6-7-20-17(14-19)8-10-23-21(20)26-12-9-18(15-26)16-4-2-1-3-5-16/h1-8,10-11,13-14,18H,9,12,15H2,(H,24,25)
InChIKeyFSYPFLPUIKJRHJ-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.49
Rot. Bonds5

About 1-(3-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide

1-(3-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide (PubChem CID 86687517) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-(3-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-(3-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
PubChem CID86687517
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Name1-(3-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(N3CCC(c4ccccc4)C3)nccc2c1
InChIInChI=1S/C22H20N4O2S2/c27-30(28,25-22-24-11-13-29-22)19-6-7-20-17(14-19)8-10-23-21(20)26-12-9-18(15-26)16-4-2-1-3-5-16/h1-8,10-11,13-14,18H,9,12,15H2,(H,24,25)
InChIKeyFSYPFLPUIKJRHJ-UHFFFAOYSA-N
XLogP4.49
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-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

4-(phthalazin-1-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134154074
1-(4-fluoro-2-pyridin-4-ylphenyl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
CID 71585223
5-(1-(pyridin-2-yl)pyrrolidin-2-yl)-N-(1,2,4-thiadiazol-5-yl)naphthalene-2-sulfonamide
CID 71586513
1-(2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl)-N-(thiazol-2-yl)isoquinoline-6-sulfonamide
CID 86687381
1-(2-fluoro-4-(trifluoromethyl)phenyl)-N-(thiazol-2-yl)isoquinoline-6-sulfonamide
CID 86687502
1-(2-(1H-imidazol-1-yl)-4-(trifluoromethyl)phenyl)-N-(thiazol-2-yl)isoquinoline-6-sulfonamide
CID 86687503
1-(2-Phenylpyrrolidin-1-YL)-N-(thiazol-2-YL)isoquinoline-6-sulfonamide
CID 86687511
1-[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
CID 89613531
1-(4-cyano-2-methylphenyl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
CID 89613547
1-[(2R)-2-phenylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
CID 89613702
1-(4-chloro-2-methylphenyl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
CID 89613709
1-(2-phenylpyrrolidin-1-yl)-N-(1,2,4-thiadiazol-5-yl)isoquinoline-6-sulfonamide
CID 89614484

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The IUPAC name of 1-(3-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide (CID 86687517) is 1-(3-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide.
What is the SMILES notation for 1-(3-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The canonical SMILES for 1-(3-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide is O=S(=O)(Nc1nccs1)c1ccc2c(N3CCC(c4ccccc4)C3)nccc2c1.
What is the InChIKey of 1-(3-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The InChIKey is FSYPFLPUIKJRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c27-30(28,25-22-24-11-13-29-22)19-6-7-20-17(14-19)8-10-23-21(20)26-12-9-18(15-26)16-4-2-1-3-5-16/h1-8,10-11,13-14,18H,9,12,15H2,(H,24,25).
What are the key properties of 1-(3-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
1-(3-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide has a molecular weight of 436.56 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 86687517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).