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

C22H20N4O2S2 — CID 86687511

IUPAC1-(2-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(N3CCCC3c3ccccc3)nccc2c1
InChIInChI=1S/C22H20N4O2S2/c27-30(28,25-22-24-12-14-29-22)18-8-9-19-17(15-18)10-11-23-21(19)26-13-4-7-20(26)16-5-2-1-3-6-16/h1-3,5-6,8-12,14-15,20H,4,7,13H2,(H,24,25)
InChIKeyYRONGUBVRZOOEW-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.83
Rot. Bonds5

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

1-(2-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide (PubChem CID 86687511) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-(2-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-(2-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
PubChem CID86687511
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Name1-(2-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc2c(N3CCCC3c3ccccc3)nccc2c1
InChIInChI=1S/C22H20N4O2S2/c27-30(28,25-22-24-12-14-29-22)18-8-9-19-17(15-18)10-11-23-21(19)26-13-4-7-20(26)16-5-2-1-3-6-16/h1-3,5-6,8-12,14-15,20H,4,7,13H2,(H,24,25)
InChIKeyYRONGUBVRZOOEW-UHFFFAOYSA-N
XLogP4.83
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 ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-fluoro-4-[(2S)-2-phenylpiperidin-1-yl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 162446866
4-[(3S)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59465843
4-[(3S)-2-oxo-3-pyrrolidin-1-ylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 88538161
4-[(3S)-3-(4-chloroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466168
2-chloro-5-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 28536256
4-chloro-3-[(cyclopropylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031911
4-benzylsulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87471470
4-[1-[2-(4-fluoroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 74340298
4-(acridin-9-ylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 10550689
4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 75078988
cis-(1S,2R)-2-phenyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 1009601
2-(phenylcarbamoyl)-4-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The IUPAC name of 1-(2-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide (CID 86687511) is 1-(2-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide.
What is the SMILES notation for 1-(2-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The canonical SMILES for 1-(2-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide is O=S(=O)(Nc1nccs1)c1ccc2c(N3CCCC3c3ccccc3)nccc2c1.
What is the InChIKey of 1-(2-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
The InChIKey is YRONGUBVRZOOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c27-30(28,25-22-24-12-14-29-22)18-8-9-19-17(15-18)10-11-23-21(19)26-13-4-7-20(26)16-5-2-1-3-6-16/h1-3,5-6,8-12,14-15,20H,4,7,13H2,(H,24,25).
What are the key properties of 1-(2-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide?
1-(2-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide has a molecular weight of 436.56 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylpyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 86687511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).