1-(1,2,3-benzothiadiazol-5-ylmethyl)-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

C22H16ClN5O4S2 — CID 58132908

IUPAC1-(1,2,3-benzothiadiazol-5-ylmethyl)-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccc2snnc2c1
InChIInChI=1S/C22H16ClN5O4S2/c1-34(31,32)26-22(30)20-19(14-3-2-8-24-21(14)29)15-10-13(23)5-6-17(15)28(20)11-12-4-7-18-16(9-12)25-27-33-18/h2-10H,11H2,1H3,(H,24,29)(H,26,30)
InChIKeyJAXOKGXUVQVIPE-UHFFFAOYSA-N
MW513.99 g/mol
LogP3.39
Rot. Bonds5

About 1-(1,2,3-benzothiadiazol-5-ylmethyl)-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

1-(1,2,3-benzothiadiazol-5-ylmethyl)-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 58132908) has the molecular formula C22H16ClN5O4S2 and a molecular weight of 513.99 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-5-ylmethyl)-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-5-ylmethyl)-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID58132908
Molecular FormulaC22H16ClN5O4S2
Molecular Weight513.99 g/mol
Exact Mass513.03
IUPAC Name1-(1,2,3-benzothiadiazol-5-ylmethyl)-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccc2snnc2c1
InChIInChI=1S/C22H16ClN5O4S2/c1-34(31,32)26-22(30)20-19(14-3-2-8-24-21(14)29)15-10-13(23)5-6-17(15)28(20)11-12-4-7-18-16(9-12)25-27-33-18/h2-10H,11H2,1H3,(H,24,29)(H,26,30)
InChIKeyJAXOKGXUVQVIPE-UHFFFAOYSA-N
XLogP3.39
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.99
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-benzothiadiazol-5-ylmethyl)-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 1-(1,2,3-benzothiadiazol-5-ylmethyl)-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 58132908) is 1-(1,2,3-benzothiadiazol-5-ylmethyl)-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-5-ylmethyl)-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-5-ylmethyl)-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is CS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccc2snnc2c1.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-5-ylmethyl)-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is JAXOKGXUVQVIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O4S2/c1-34(31,32)26-22(30)20-19(14-3-2-8-24-21(14)29)15-10-13(23)5-6-17(15)28(20)11-12-4-7-18-16(9-12)25-27-33-18/h2-10H,11H2,1H3,(H,24,29)(H,26,30).
What are the key properties of 1-(1,2,3-benzothiadiazol-5-ylmethyl)-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
1-(1,2,3-benzothiadiazol-5-ylmethyl)-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 513.99 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-benzothiadiazol-5-ylmethyl)-5-chloro-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 58132908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).