1-[[2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-chlorophenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide

C23H21ClN6O2S2 — CID 74221066

IUPAC1-[[2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-chlorophenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(cnn2Cc2ccc(Cl)cc2C2=CC3CCC(C2)N3)c1
InChIInChI=1S/C23H21ClN6O2S2/c24-17-2-1-14(21(10-17)15-7-18-3-4-19(8-15)28-18)12-30-22-6-5-20(9-16(22)11-26-30)34(31,32)29-23-25-13-27-33-23/h1-2,5-7,9-11,13,18-19,28H,3-4,8,12H2,(H,25,27,29)
InChIKeyKXFJWALCQLVADP-UHFFFAOYSA-N
MW513.05 g/mol
LogP4.30
Rot. Bonds6

About 1-[[2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-chlorophenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide

1-[[2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-chlorophenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide (PubChem CID 74221066) has the molecular formula C23H21ClN6O2S2 and a molecular weight of 513.05 g/mol. Its IUPAC name is 1-[[2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-chlorophenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide.

Molecular Properties

Compound Name1-[[2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-chlorophenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide
PubChem CID74221066
Molecular FormulaC23H21ClN6O2S2
Molecular Weight513.05 g/mol
Exact Mass512.09
IUPAC Name1-[[2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-chlorophenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(cnn2Cc2ccc(Cl)cc2C2=CC3CCC(C2)N3)c1
InChIInChI=1S/C23H21ClN6O2S2/c24-17-2-1-14(21(10-17)15-7-18-3-4-19(8-15)28-18)12-30-22-6-5-20(9-16(22)11-26-30)34(31,32)29-23-25-13-27-33-23/h1-2,5-7,9-11,13,18-19,28H,3-4,8,12H2,(H,25,27,29)
InChIKeyKXFJWALCQLVADP-UHFFFAOYSA-N
XLogP4.30
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.05
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-chlorophenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide?
The IUPAC name of 1-[[2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-chlorophenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide (CID 74221066) is 1-[[2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-chlorophenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide.
What is the SMILES notation for 1-[[2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-chlorophenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide?
The canonical SMILES for 1-[[2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-chlorophenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide is O=S(=O)(Nc1ncns1)c1ccc2c(cnn2Cc2ccc(Cl)cc2C2=CC3CCC(C2)N3)c1.
What is the InChIKey of 1-[[2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-chlorophenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide?
The InChIKey is KXFJWALCQLVADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2S2/c24-17-2-1-14(21(10-17)15-7-18-3-4-19(8-15)28-18)12-30-22-6-5-20(9-16(22)11-26-30)34(31,32)29-23-25-13-27-33-23/h1-2,5-7,9-11,13,18-19,28H,3-4,8,12H2,(H,25,27,29).
What are the key properties of 1-[[2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-chlorophenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide?
1-[[2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-chlorophenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide has a molecular weight of 513.05 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4-chlorophenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide is sourced from PubChem (CID 74221066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).