1-[[4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide

C25H21ClN6O2S2 — CID 74221127

IUPAC1-[[4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(cnn2Cc2ccc(Cl)cc2-c2cccc3c2CNCC3)c1
InChIInChI=1S/C25H21ClN6O2S2/c26-19-5-4-17(22(11-19)21-3-1-2-16-8-9-27-13-23(16)21)14-32-24-7-6-20(10-18(24)12-29-32)36(33,34)31-25-28-15-30-35-25/h1-7,10-12,15,27H,8-9,13-14H2,(H,28,30,31)
InChIKeyAKCGUMBUZCWBQJ-UHFFFAOYSA-N
MW537.07 g/mol
LogP4.70
Rot. Bonds6

About 1-[[4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide

1-[[4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide (PubChem CID 74221127) has the molecular formula C25H21ClN6O2S2 and a molecular weight of 537.07 g/mol. Its IUPAC name is 1-[[4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide.

Molecular Properties

Compound Name1-[[4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide
PubChem CID74221127
Molecular FormulaC25H21ClN6O2S2
Molecular Weight537.07 g/mol
Exact Mass536.09
IUPAC Name1-[[4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(cnn2Cc2ccc(Cl)cc2-c2cccc3c2CNCC3)c1
InChIInChI=1S/C25H21ClN6O2S2/c26-19-5-4-17(22(11-19)21-3-1-2-16-8-9-27-13-23(16)21)14-32-24-7-6-20(10-18(24)12-29-32)36(33,34)31-25-28-15-30-35-25/h1-7,10-12,15,27H,8-9,13-14H2,(H,28,30,31)
InChIKeyAKCGUMBUZCWBQJ-UHFFFAOYSA-N
XLogP4.70
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.07
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide?
The IUPAC name of 1-[[4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide (CID 74221127) is 1-[[4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide.
What is the SMILES notation for 1-[[4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide?
The canonical SMILES for 1-[[4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide is O=S(=O)(Nc1ncns1)c1ccc2c(cnn2Cc2ccc(Cl)cc2-c2cccc3c2CNCC3)c1.
What is the InChIKey of 1-[[4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide?
The InChIKey is AKCGUMBUZCWBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O2S2/c26-19-5-4-17(22(11-19)21-3-1-2-16-8-9-27-13-23(16)21)14-32-24-7-6-20(10-18(24)12-29-32)36(33,34)31-25-28-15-30-35-25/h1-7,10-12,15,27H,8-9,13-14H2,(H,28,30,31).
What are the key properties of 1-[[4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide?
1-[[4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide has a molecular weight of 537.07 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-2-(1,2,3,4-tetrahydroisoquinolin-8-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide is sourced from PubChem (CID 74221127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).