N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-pyridinyl]-4-nitrobenzenesulfonamide

C21H19N3O5S — CID 2810663

IUPACN-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-pyridinyl]-4-nitrobenzenesulfonamide
SMILESCc1ccc(Oc2ncccc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2c1CCC2
InChIInChI=1S/C21H19N3O5S/c1-14-7-12-20(18-5-2-4-17(14)18)29-21-19(6-3-13-22-21)23-30(27,28)16-10-8-15(9-11-16)24(25)26/h3,6-13,23H,2,4-5H2,1H3
InChIKeyCRCONFUGXINWSM-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.38
Rot. Bonds6

About N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-pyridinyl]-4-nitrobenzenesulfonamide

N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-pyridinyl]-4-nitrobenzenesulfonamide (PubChem CID 2810663) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-pyridinyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-pyridinyl]-4-nitrobenzenesulfonamide
PubChem CID2810663
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC NameN-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-pyridinyl]-4-nitrobenzenesulfonamide
SMILESCc1ccc(Oc2ncccc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2c1CCC2
InChIInChI=1S/C21H19N3O5S/c1-14-7-12-20(18-5-2-4-17(14)18)29-21-19(6-3-13-22-21)23-30(27,28)16-10-8-15(9-11-16)24(25)26/h3,6-13,23H,2,4-5H2,1H3
InChIKeyCRCONFUGXINWSM-UHFFFAOYSA-N
XLogP4.38
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-nitrophenyl)sulfonylamino]-2-pyridinyl]acetamide
CID 75524313
N-(2-ethoxyphenyl)-4-nitrobenzenesulfonamide
CID 779776
N-(3-methoxypyrazin-2-yl)-4-nitrobenzenesulfonamide
CID 101043457
4-nitro-N-(2-pyridin-2-ylphenyl)benzenesulfonamide;palladium;pyridine;hydrofluoride
CID 44540787
N-(5-fluoro-2-methylphenyl)-4-nitrobenzenesulfonamide
CID 7514342
4-(4-nitrophenoxy)-N-pyridin-2-ylbenzenesulfonamide
CID 1378990
N-(2-ethylphenyl)-4-nitrobenzenesulfonamide
CID 3980128
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-2-(4-nitrophenoxy)acetamide
CID 52702824
N-[2-(4-methyl-2-pyridinyl)phenyl]-4-nitrobenzenesulfonamide;palladium;pyridine;hydrofluoride
CID 44540975
N-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide
CID 170925249
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871

Frequently Asked Questions

What is the IUPAC name of N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-pyridinyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-pyridinyl]-4-nitrobenzenesulfonamide (CID 2810663) is N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-pyridinyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-pyridinyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-pyridinyl]-4-nitrobenzenesulfonamide is Cc1ccc(Oc2ncccc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2c1CCC2.
What is the InChIKey of N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-pyridinyl]-4-nitrobenzenesulfonamide?
The InChIKey is CRCONFUGXINWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-14-7-12-20(18-5-2-4-17(14)18)29-21-19(6-3-13-22-21)23-30(27,28)16-10-8-15(9-11-16)24(25)26/h3,6-13,23H,2,4-5H2,1H3.
What are the key properties of N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-pyridinyl]-4-nitrobenzenesulfonamide?
N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-pyridinyl]-4-nitrobenzenesulfonamide has a molecular weight of 425.47 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-pyridinyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 2810663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).