1-[[4-chloro-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide

C22H21ClN6O2S2 — CID 74221062

IUPAC1-[[4-chloro-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(cnn2Cc2ccc(Cl)cc2C2=CCNCCC2)c1
InChIInChI=1S/C22H21ClN6O2S2/c23-18-4-3-16(20(11-18)15-2-1-8-24-9-7-15)13-29-21-6-5-19(10-17(21)12-26-29)33(30,31)28-22-25-14-27-32-22/h3-7,10-12,14,24H,1-2,8-9,13H2,(H,25,27,28)
InChIKeyBTZXXDLJFLQUAK-UHFFFAOYSA-N
MW501.04 g/mol
LogP4.16
Rot. Bonds6

About 1-[[4-chloro-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide

1-[[4-chloro-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide (PubChem CID 74221062) has the molecular formula C22H21ClN6O2S2 and a molecular weight of 501.04 g/mol. Its IUPAC name is 1-[[4-chloro-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide.

Molecular Properties

Compound Name1-[[4-chloro-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide
PubChem CID74221062
Molecular FormulaC22H21ClN6O2S2
Molecular Weight501.04 g/mol
Exact Mass500.09
IUPAC Name1-[[4-chloro-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(cnn2Cc2ccc(Cl)cc2C2=CCNCCC2)c1
InChIInChI=1S/C22H21ClN6O2S2/c23-18-4-3-16(20(11-18)15-2-1-8-24-9-7-15)13-29-21-6-5-19(10-17(21)12-26-29)33(30,31)28-22-25-14-27-32-22/h3-7,10-12,14,24H,1-2,8-9,13H2,(H,25,27,28)
InChIKeyBTZXXDLJFLQUAK-UHFFFAOYSA-N
XLogP4.16
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.04
LogP ≤ 54.16
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-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide?
The IUPAC name of 1-[[4-chloro-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide (CID 74221062) is 1-[[4-chloro-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide.
What is the SMILES notation for 1-[[4-chloro-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide?
The canonical SMILES for 1-[[4-chloro-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide is O=S(=O)(Nc1ncns1)c1ccc2c(cnn2Cc2ccc(Cl)cc2C2=CCNCCC2)c1.
What is the InChIKey of 1-[[4-chloro-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide?
The InChIKey is BTZXXDLJFLQUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2S2/c23-18-4-3-16(20(11-18)15-2-1-8-24-9-7-15)13-29-21-6-5-19(10-17(21)12-26-29)33(30,31)28-22-25-14-27-32-22/h3-7,10-12,14,24H,1-2,8-9,13H2,(H,25,27,28).
What are the key properties of 1-[[4-chloro-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide?
1-[[4-chloro-2-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide has a molecular weight of 501.04 g/mol, XLogP of 4.16, 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-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]methyl]-N-(1,2,4-thiadiazol-5-yl)indazole-5-sulfonamide is sourced from PubChem (CID 74221062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).