1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide

C22H25N5O3S2 — CID 46891053

IUPAC1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide
SMILESCN1CCC(N(C)C(=O)C2CN(S(=O)(=O)c3cccc4nsnc34)c3ccccc32)CC1
InChIInChI=1S/C22H25N5O3S2/c1-25-12-10-15(11-13-25)26(2)22(28)17-14-27(19-8-4-3-6-16(17)19)32(29,30)20-9-5-7-18-21(20)24-31-23-18/h3-9,15,17H,10-14H2,1-2H3
InChIKeyXLFYBBFQPXGDRB-UHFFFAOYSA-N
MW471.61 g/mol
LogP2.54
Rot. Bonds4

About 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide (PubChem CID 46891053) has the molecular formula C22H25N5O3S2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide
PubChem CID46891053
Molecular FormulaC22H25N5O3S2
Molecular Weight471.61 g/mol
Exact Mass471.14
IUPAC Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide
SMILESCN1CCC(N(C)C(=O)C2CN(S(=O)(=O)c3cccc4nsnc34)c3ccccc32)CC1
InChIInChI=1S/C22H25N5O3S2/c1-25-12-10-15(11-13-25)26(2)22(28)17-14-27(19-8-4-3-6-16(17)19)32(29,30)20-9-5-7-18-21(20)24-31-23-18/h3-9,15,17H,10-14H2,1-2H3
InChIKeyXLFYBBFQPXGDRB-UHFFFAOYSA-N
XLogP2.54
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide (CID 46891053) is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide is CN1CCC(N(C)C(=O)C2CN(S(=O)(=O)c3cccc4nsnc34)c3ccccc32)CC1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide?
The InChIKey is XLFYBBFQPXGDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S2/c1-25-12-10-15(11-13-25)26(2)22(28)17-14-27(19-8-4-3-6-16(17)19)32(29,30)20-9-5-7-18-21(20)24-31-23-18/h3-9,15,17H,10-14H2,1-2H3.
What are the key properties of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide?
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide has a molecular weight of 471.61 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydroindole-3-carboxamide is sourced from PubChem (CID 46891053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).