4-[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide

C24H24N4O7S — CID 4830001

IUPAC4-[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NNC(=O)COc3ccc4c(c3)CCC4)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H24N4O7S/c1-34-19-9-6-18(7-10-19)27-36(32,33)21-11-12-22(23(14-21)28(30)31)25-26-24(29)15-35-20-8-5-16-3-2-4-17(16)13-20/h5-14,25,27H,2-4,15H2,1H3,(H,26,29)
InChIKeyPLCGOEVKSMOAMB-UHFFFAOYSA-N
MW512.54 g/mol
LogP3.41
Rot. Bonds10

About 4-[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide

4-[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide (PubChem CID 4830001) has the molecular formula C24H24N4O7S and a molecular weight of 512.54 g/mol. Its IUPAC name is 4-[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
PubChem CID4830001
Molecular FormulaC24H24N4O7S
Molecular Weight512.54 g/mol
Exact Mass512.14
IUPAC Name4-[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NNC(=O)COc3ccc4c(c3)CCC4)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H24N4O7S/c1-34-19-9-6-18(7-10-19)27-36(32,33)21-11-12-22(23(14-21)28(30)31)25-26-24(29)15-35-20-8-5-16-3-2-4-17(16)13-20/h5-14,25,27H,2-4,15H2,1H3,(H,26,29)
InChIKeyPLCGOEVKSMOAMB-UHFFFAOYSA-N
XLogP3.41
TPSA148.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-chlorophenyl)-4-[2-(2-naphthalen-2-yloxyacetyl)hydrazinyl]-3-nitrobenzenesulfonamide
CID 5110734
4-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 3885583
4-(2-cyclohexylidenehydrazinyl)-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 4627079
N-(4-methyl-3-nitrophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetamide
CID 2173161
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282022
N-(2,3-dihydro-1H-inden-5-yl)-2-(4-methoxyphenoxy)acetamide
CID 2710612
N-(4-methoxyphenyl)-4-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 6153192
4-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135613704
2-(2,3-dihydro-1H-inden-5-yloxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 17105980
3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 22465707
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7235176
4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 3953859

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide (CID 4830001) is 4-[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(NNC(=O)COc3ccc4c(c3)CCC4)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is PLCGOEVKSMOAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O7S/c1-34-19-9-6-18(7-10-19)27-36(32,33)21-11-12-22(23(14-21)28(30)31)25-26-24(29)15-35-20-8-5-16-3-2-4-17(16)13-20/h5-14,25,27H,2-4,15H2,1H3,(H,26,29).
What are the key properties of 4-[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
4-[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 512.54 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4830001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).