N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide

C20H22N4O3S2 — CID 53092628

IUPACN-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(C)CC(=O)N1CCc2cc(CNS(=O)(=O)c3cccc4nsnc34)ccc21
InChIInChI=1S/C20H22N4O3S2/c1-13(2)10-19(25)24-9-8-15-11-14(6-7-17(15)24)12-21-29(26,27)18-5-3-4-16-20(18)23-28-22-16/h3-7,11,13,21H,8-10,12H2,1-2H3
InChIKeyNRCRVUGMZMTRBX-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.11
Rot. Bonds6

About N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 53092628) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID53092628
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC NameN-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCC(C)CC(=O)N1CCc2cc(CNS(=O)(=O)c3cccc4nsnc34)ccc21
InChIInChI=1S/C20H22N4O3S2/c1-13(2)10-19(25)24-9-8-15-11-14(6-7-17(15)24)12-21-29(26,27)18-5-3-4-16-20(18)23-28-22-16/h3-7,11,13,21H,8-10,12H2,1-2H3
InChIKeyNRCRVUGMZMTRBX-UHFFFAOYSA-N
XLogP3.11
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide with MolForge

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Related Compounds

N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 71890485
1-(difluoromethyl)-5-methyl-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]pyrazole-4-sulfonamide
CID 53092652
N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]propane-1-sulfonamide
CID 53092613
3-chloro-4-fluoro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide
CID 53092634
N-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-2-chlorobenzenesulfonamide
CID 53092459
N-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-2-fluorobenzenesulfonamide
CID 53092465
3-chloro-N-[[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide
CID 53092691
N-[(3,4-diethoxyphenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22206227
2-chloro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzamide
CID 53093940
N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 4053515
3-methyl-N-[4-[[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]methylsulfamoyl]phenyl]butanamide
CID 53092689
4-bromo-N-[[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide
CID 53092662

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 53092628) is N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide is CC(C)CC(=O)N1CCc2cc(CNS(=O)(=O)c3cccc4nsnc34)ccc21.
What is the InChIKey of N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is NRCRVUGMZMTRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-13(2)10-19(25)24-9-8-15-11-14(6-7-17(15)24)12-21-29(26,27)18-5-3-4-16-20(18)23-28-22-16/h3-7,11,13,21H,8-10,12H2,1-2H3.
What are the key properties of N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 430.56 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 53092628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).