N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-7-sulfonamide

C20H20N4O5S — CID 46271990

IUPACN-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-7-sulfonamide
SMILESCN(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc2c(c1)C(=O)NCC(=O)N2
InChIInChI=1S/C20H20N4O5S/c1-23(12-19(26)24-9-8-13-4-2-3-5-17(13)24)30(28,29)14-6-7-16-15(10-14)20(27)21-11-18(25)22-16/h2-7,10H,8-9,11-12H2,1H3,(H,21,27)(H,22,25)
InChIKeyDGFWPVJCUOVYEL-UHFFFAOYSA-N
MW428.47 g/mol
LogP0.58
Rot. Bonds4

About N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-7-sulfonamide

N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-7-sulfonamide (PubChem CID 46271990) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-7-sulfonamide
PubChem CID46271990
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC NameN-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-7-sulfonamide
SMILESCN(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc2c(c1)C(=O)NCC(=O)N2
InChIInChI=1S/C20H20N4O5S/c1-23(12-19(26)24-9-8-13-4-2-3-5-17(13)24)30(28,29)14-6-7-16-15(10-14)20(27)21-11-18(25)22-16/h2-7,10H,8-9,11-12H2,1H3,(H,21,27)(H,22,25)
InChIKeyDGFWPVJCUOVYEL-UHFFFAOYSA-N
XLogP0.58
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-acetyl-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,2-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 20901814
N-(3-chloro-4-methylphenyl)-2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]acetamide
CID 46271998
1-(cyclopropanecarbonyl)-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N,2-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 20901749
2-[(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-7-yl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 46271991
4-chloro-N-methyl-N-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]benzenesulfonamide
CID 51142515
N,N-diethyl-1-[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]-2,3-dihydroindole-5-sulfonamide
CID 55668145
N,N-diethyl-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]-2,3-dihydroindole-5-sulfonamide
CID 55438614
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 46282153
4-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzenesulfonamide
CID 30273158
N-methyl-2-oxo-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 46282119
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 2475617
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 2357612

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-7-sulfonamide?
The IUPAC name of N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-7-sulfonamide (CID 46271990) is N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-7-sulfonamide.
What is the SMILES notation for N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-7-sulfonamide?
The canonical SMILES for N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-7-sulfonamide is CN(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc2c(c1)C(=O)NCC(=O)N2.
What is the InChIKey of N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-7-sulfonamide?
The InChIKey is DGFWPVJCUOVYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-23(12-19(26)24-9-8-13-4-2-3-5-17(13)24)30(28,29)14-6-7-16-15(10-14)20(27)21-11-18(25)22-16/h2-7,10H,8-9,11-12H2,1H3,(H,21,27)(H,22,25).
What are the key properties of N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-7-sulfonamide?
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-7-sulfonamide has a molecular weight of 428.47 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-methyl-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 46271990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).