N'-(4-hexoxyphenyl)-4-methyl-N'-(4-nitrophenyl)sulfonylbenzohydrazide

C26H29N3O6S — CID 67897681

IUPACN'-(4-hexoxyphenyl)-4-methyl-N'-(4-nitrophenyl)sulfonylbenzohydrazide
SMILESCCCCCCOc1ccc(N(NC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H29N3O6S/c1-3-4-5-6-19-35-24-15-11-22(12-16-24)28(27-26(30)21-9-7-20(2)8-10-21)36(33,34)25-17-13-23(14-18-25)29(31)32/h7-18H,3-6,19H2,1-2H3,(H,27,30)
InChIKeyDZDDRQQHWSYIML-UHFFFAOYSA-N
MW511.60 g/mol
LogP5.40
Rot. Bonds12

About N'-(4-hexoxyphenyl)-4-methyl-N'-(4-nitrophenyl)sulfonylbenzohydrazide

N'-(4-hexoxyphenyl)-4-methyl-N'-(4-nitrophenyl)sulfonylbenzohydrazide (PubChem CID 67897681) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is N'-(4-hexoxyphenyl)-4-methyl-N'-(4-nitrophenyl)sulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-(4-hexoxyphenyl)-4-methyl-N'-(4-nitrophenyl)sulfonylbenzohydrazide
PubChem CID67897681
Molecular FormulaC26H29N3O6S
Molecular Weight511.60 g/mol
Exact Mass511.18
IUPAC NameN'-(4-hexoxyphenyl)-4-methyl-N'-(4-nitrophenyl)sulfonylbenzohydrazide
SMILESCCCCCCOc1ccc(N(NC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H29N3O6S/c1-3-4-5-6-19-35-24-15-11-22(12-16-24)28(27-26(30)21-9-7-20(2)8-10-21)36(33,34)25-17-13-23(14-18-25)29(31)32/h7-18H,3-6,19H2,1-2H3,(H,27,30)
InChIKeyDZDDRQQHWSYIML-UHFFFAOYSA-N
XLogP5.40
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-heptoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4950785
4-hexoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4930776
1-nitro-4-octadecoxybenzene
CID 4258205
1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene
CID 19835485
4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 4950611
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate
CID 71394992
4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 17187078
[4-(dioctylsulfamoyl)phenyl] 4-nitrobenzoate
CID 139645106
4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
CID 19169192
4-methyl-N-[(E)-[(4-methylphenyl)-(4-nonoxyphenyl)methylidene]amino]benzenesulfonamide
CID 6180358

Frequently Asked Questions

What is the IUPAC name of N'-(4-hexoxyphenyl)-4-methyl-N'-(4-nitrophenyl)sulfonylbenzohydrazide?
The IUPAC name of N'-(4-hexoxyphenyl)-4-methyl-N'-(4-nitrophenyl)sulfonylbenzohydrazide (CID 67897681) is N'-(4-hexoxyphenyl)-4-methyl-N'-(4-nitrophenyl)sulfonylbenzohydrazide.
What is the SMILES notation for N'-(4-hexoxyphenyl)-4-methyl-N'-(4-nitrophenyl)sulfonylbenzohydrazide?
The canonical SMILES for N'-(4-hexoxyphenyl)-4-methyl-N'-(4-nitrophenyl)sulfonylbenzohydrazide is CCCCCCOc1ccc(N(NC(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N'-(4-hexoxyphenyl)-4-methyl-N'-(4-nitrophenyl)sulfonylbenzohydrazide?
The InChIKey is DZDDRQQHWSYIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-3-4-5-6-19-35-24-15-11-22(12-16-24)28(27-26(30)21-9-7-20(2)8-10-21)36(33,34)25-17-13-23(14-18-25)29(31)32/h7-18H,3-6,19H2,1-2H3,(H,27,30).
What are the key properties of N'-(4-hexoxyphenyl)-4-methyl-N'-(4-nitrophenyl)sulfonylbenzohydrazide?
N'-(4-hexoxyphenyl)-4-methyl-N'-(4-nitrophenyl)sulfonylbenzohydrazide has a molecular weight of 511.60 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-hexoxyphenyl)-4-methyl-N'-(4-nitrophenyl)sulfonylbenzohydrazide is sourced from PubChem (CID 67897681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).