1-(4-methylphenyl)sulfonyl-5-nitro-3-[2-(4-nitrophenoxy)ethoxy]indazole

C22H18N4O8S — CID 110169564

IUPAC1-(4-methylphenyl)sulfonyl-5-nitro-3-[2-(4-nitrophenoxy)ethoxy]indazole
SMILESCc1ccc(S(=O)(=O)n2nc(OCCOc3ccc([N+](=O)[O-])cc3)c3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C22H18N4O8S/c1-15-2-9-19(10-3-15)35(31,32)24-21-11-6-17(26(29)30)14-20(21)22(23-24)34-13-12-33-18-7-4-16(5-8-18)25(27)28/h2-11,14H,12-13H2,1H3
InChIKeyQGSNYTJWDWGVQR-UHFFFAOYSA-N
MW498.47 g/mol
LogP3.86
Rot. Bonds9

About 1-(4-methylphenyl)sulfonyl-5-nitro-3-[2-(4-nitrophenoxy)ethoxy]indazole

1-(4-methylphenyl)sulfonyl-5-nitro-3-[2-(4-nitrophenoxy)ethoxy]indazole (PubChem CID 110169564) has the molecular formula C22H18N4O8S and a molecular weight of 498.47 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-5-nitro-3-[2-(4-nitrophenoxy)ethoxy]indazole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-5-nitro-3-[2-(4-nitrophenoxy)ethoxy]indazole
PubChem CID110169564
Molecular FormulaC22H18N4O8S
Molecular Weight498.47 g/mol
Exact Mass498.08
IUPAC Name1-(4-methylphenyl)sulfonyl-5-nitro-3-[2-(4-nitrophenoxy)ethoxy]indazole
SMILESCc1ccc(S(=O)(=O)n2nc(OCCOc3ccc([N+](=O)[O-])cc3)c3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C22H18N4O8S/c1-15-2-9-19(10-3-15)35(31,32)24-21-11-6-17(26(29)30)14-20(21)22(23-24)34-13-12-33-18-7-4-16(5-8-18)25(27)28/h2-11,14H,12-13H2,1H3
InChIKeyQGSNYTJWDWGVQR-UHFFFAOYSA-N
XLogP3.86
TPSA156.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

3-[2-(2,6-dibromo-4-nitrophenoxy)ethoxy]-1-(4-methylphenyl)sulfonyl-5-nitroindazole
CID 110169587
3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole
CID 135007214
1-(4-ethoxyphenyl)sulfonyl-5-nitrobenzimidazole
CID 846998
2-(4-methylphenoxy)ethyl (2R)-2-(4-nitrophenyl)sulfonylpropanoate
CID 8984406
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
2-(4-nitrophenoxy)ethyl 2-(4-methylphenoxy)acetate
CID 2414866
1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene
CID 134017030
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
3-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine
CID 46257924
[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate
CID 4164187
4-nitrophenol;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-[2-(2-propoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 158548706

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-5-nitro-3-[2-(4-nitrophenoxy)ethoxy]indazole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-5-nitro-3-[2-(4-nitrophenoxy)ethoxy]indazole (CID 110169564) is 1-(4-methylphenyl)sulfonyl-5-nitro-3-[2-(4-nitrophenoxy)ethoxy]indazole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-5-nitro-3-[2-(4-nitrophenoxy)ethoxy]indazole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-5-nitro-3-[2-(4-nitrophenoxy)ethoxy]indazole is Cc1ccc(S(=O)(=O)n2nc(OCCOc3ccc([N+](=O)[O-])cc3)c3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-5-nitro-3-[2-(4-nitrophenoxy)ethoxy]indazole?
The InChIKey is QGSNYTJWDWGVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O8S/c1-15-2-9-19(10-3-15)35(31,32)24-21-11-6-17(26(29)30)14-20(21)22(23-24)34-13-12-33-18-7-4-16(5-8-18)25(27)28/h2-11,14H,12-13H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-5-nitro-3-[2-(4-nitrophenoxy)ethoxy]indazole?
1-(4-methylphenyl)sulfonyl-5-nitro-3-[2-(4-nitrophenoxy)ethoxy]indazole has a molecular weight of 498.47 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-5-nitro-3-[2-(4-nitrophenoxy)ethoxy]indazole is sourced from PubChem (CID 110169564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).