2,4-dichloro-N-(2,3-dihydro-1H-inden-1-yl)-5-(3-methylbutylsulfamoyl)-3-nitrobenzamide

C21H23Cl2N3O5S — CID 20649235

IUPAC2,4-dichloro-N-(2,3-dihydro-1H-inden-1-yl)-5-(3-methylbutylsulfamoyl)-3-nitrobenzamide
SMILESCC(C)CCNS(=O)(=O)c1cc(C(=O)NC2CCc3ccccc32)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C21H23Cl2N3O5S/c1-12(2)9-10-24-32(30,31)17-11-15(18(22)20(19(17)23)26(28)29)21(27)25-16-8-7-13-5-3-4-6-14(13)16/h3-6,11-12,16,24H,7-10H2,1-2H3,(H,25,27)
InChIKeyQESBMKPZLATWBT-UHFFFAOYSA-N
MW500.40 g/mol
LogP4.64
Rot. Bonds8

About 2,4-dichloro-N-(2,3-dihydro-1H-inden-1-yl)-5-(3-methylbutylsulfamoyl)-3-nitrobenzamide

2,4-dichloro-N-(2,3-dihydro-1H-inden-1-yl)-5-(3-methylbutylsulfamoyl)-3-nitrobenzamide (PubChem CID 20649235) has the molecular formula C21H23Cl2N3O5S and a molecular weight of 500.40 g/mol. Its IUPAC name is 2,4-dichloro-N-(2,3-dihydro-1H-inden-1-yl)-5-(3-methylbutylsulfamoyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2,4-dichloro-N-(2,3-dihydro-1H-inden-1-yl)-5-(3-methylbutylsulfamoyl)-3-nitrobenzamide
PubChem CID20649235
Molecular FormulaC21H23Cl2N3O5S
Molecular Weight500.40 g/mol
Exact Mass499.07
IUPAC Name2,4-dichloro-N-(2,3-dihydro-1H-inden-1-yl)-5-(3-methylbutylsulfamoyl)-3-nitrobenzamide
SMILESCC(C)CCNS(=O)(=O)c1cc(C(=O)NC2CCc3ccccc32)c(Cl)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C21H23Cl2N3O5S/c1-12(2)9-10-24-32(30,31)17-11-15(18(22)20(19(17)23)26(28)29)21(27)25-16-8-7-13-5-3-4-6-14(13)16/h3-6,11-12,16,24H,7-10H2,1-2H3,(H,25,27)
InChIKeyQESBMKPZLATWBT-UHFFFAOYSA-N
XLogP4.64
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,4-dichloro-N-(2,3-dihydro-1H-inden-1-yl)-5-(3-methylbutylsulfamoyl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dihydro-1H-inden-1-yl)-2-methyl-5-(3-methylbutylsulfamoyl)benzamide
CID 20649322
N-(2,3-dihydro-1H-inden-1-yl)-4-methoxy-3-(2-methylpropylsulfamoyl)benzamide
CID 20649308
2-chloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 26288569
2-chloro-N-[(1R)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 26288568
2,5-dichloro-N-(2,3-dihydro-1H-inden-1-yl)thiophene-3-carboxamide
CID 51273724
N-(2,3-dihydro-1H-inden-1-yl)-4-methoxy-3-(2-methoxyethylsulfamoyl)benzamide
CID 24560488
5-chloro-2-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2654690
4-chloro-2-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 9216819
2-chloro-4-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2468990
4-amino-N-(2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide
CID 42925944
N-(2,3-dihydro-1H-inden-1-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 51297408
3-bromo-2-chloro-N-(2,3-dihydro-1H-inden-1-yl)benzamide
CID 103981419

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(2,3-dihydro-1H-inden-1-yl)-5-(3-methylbutylsulfamoyl)-3-nitrobenzamide?
The IUPAC name of 2,4-dichloro-N-(2,3-dihydro-1H-inden-1-yl)-5-(3-methylbutylsulfamoyl)-3-nitrobenzamide (CID 20649235) is 2,4-dichloro-N-(2,3-dihydro-1H-inden-1-yl)-5-(3-methylbutylsulfamoyl)-3-nitrobenzamide.
What is the SMILES notation for 2,4-dichloro-N-(2,3-dihydro-1H-inden-1-yl)-5-(3-methylbutylsulfamoyl)-3-nitrobenzamide?
The canonical SMILES for 2,4-dichloro-N-(2,3-dihydro-1H-inden-1-yl)-5-(3-methylbutylsulfamoyl)-3-nitrobenzamide is CC(C)CCNS(=O)(=O)c1cc(C(=O)NC2CCc3ccccc32)c(Cl)c([N+](=O)[O-])c1Cl.
What is the InChIKey of 2,4-dichloro-N-(2,3-dihydro-1H-inden-1-yl)-5-(3-methylbutylsulfamoyl)-3-nitrobenzamide?
The InChIKey is QESBMKPZLATWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O5S/c1-12(2)9-10-24-32(30,31)17-11-15(18(22)20(19(17)23)26(28)29)21(27)25-16-8-7-13-5-3-4-6-14(13)16/h3-6,11-12,16,24H,7-10H2,1-2H3,(H,25,27).
What are the key properties of 2,4-dichloro-N-(2,3-dihydro-1H-inden-1-yl)-5-(3-methylbutylsulfamoyl)-3-nitrobenzamide?
2,4-dichloro-N-(2,3-dihydro-1H-inden-1-yl)-5-(3-methylbutylsulfamoyl)-3-nitrobenzamide has a molecular weight of 500.40 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(2,3-dihydro-1H-inden-1-yl)-5-(3-methylbutylsulfamoyl)-3-nitrobenzamide is sourced from PubChem (CID 20649235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).