3-[2-(2,6-dibromo-4-nitrophenoxy)ethoxy]-1-(4-methylphenyl)sulfonyl-5-nitroindazole

C22H16Br2N4O8S — CID 110169587

IUPAC3-[2-(2,6-dibromo-4-nitrophenoxy)ethoxy]-1-(4-methylphenyl)sulfonyl-5-nitroindazole
SMILESCc1ccc(S(=O)(=O)n2nc(OCCOc3c(Br)cc([N+](=O)[O-])cc3Br)c3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C22H16Br2N4O8S/c1-13-2-5-16(6-3-13)37(33,34)26-20-7-4-14(27(29)30)10-17(20)22(25-26)36-9-8-35-21-18(23)11-15(28(31)32)12-19(21)24/h2-7,10-12H,8-9H2,1H3
InChIKeyMLAMGVWMPFHJDT-UHFFFAOYSA-N
MW656.26 g/mol
LogP5.38
Rot. Bonds9

About 3-[2-(2,6-dibromo-4-nitrophenoxy)ethoxy]-1-(4-methylphenyl)sulfonyl-5-nitroindazole

3-[2-(2,6-dibromo-4-nitrophenoxy)ethoxy]-1-(4-methylphenyl)sulfonyl-5-nitroindazole (PubChem CID 110169587) has the molecular formula C22H16Br2N4O8S and a molecular weight of 656.26 g/mol. Its IUPAC name is 3-[2-(2,6-dibromo-4-nitrophenoxy)ethoxy]-1-(4-methylphenyl)sulfonyl-5-nitroindazole.

Molecular Properties

Compound Name3-[2-(2,6-dibromo-4-nitrophenoxy)ethoxy]-1-(4-methylphenyl)sulfonyl-5-nitroindazole
PubChem CID110169587
Molecular FormulaC22H16Br2N4O8S
Molecular Weight656.26 g/mol
Exact Mass653.91
IUPAC Name3-[2-(2,6-dibromo-4-nitrophenoxy)ethoxy]-1-(4-methylphenyl)sulfonyl-5-nitroindazole
SMILESCc1ccc(S(=O)(=O)n2nc(OCCOc3c(Br)cc([N+](=O)[O-])cc3Br)c3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C22H16Br2N4O8S/c1-13-2-5-16(6-3-13)37(33,34)26-20-7-4-14(27(29)30)10-17(20)22(25-26)36-9-8-35-21-18(23)11-15(28(31)32)12-19(21)24/h2-7,10-12H,8-9H2,1H3
InChIKeyMLAMGVWMPFHJDT-UHFFFAOYSA-N
XLogP5.38
TPSA156.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.26
LogP ≤ 55.38
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

1-(4-methylphenyl)sulfonyl-5-nitro-3-[2-(4-nitrophenoxy)ethoxy]indazole
CID 110169564
3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole
CID 135007214
1-(4-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole
CID 66852288
5-(1-benzyl-5-nitroindazol-3-yl)oxypentan-1-amine;hydrochloride
CID 162651124
3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 62098666
5-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridine
CID 170960246
N-[2-(3-methoxy-5-nitroindazol-1-yl)ethyl]-N-propan-2-ylpropan-2-amine
CID 46228401
1-(4-ethoxyphenyl)sulfonyl-5-nitrobenzimidazole
CID 846998
2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine
CID 46228355
3-(2,5-dichloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-6-nitroindole
CID 156565776
2-(2,6-dibromo-4-nitrophenoxy)acetonitrile
CID 53211610
[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate
CID 4164187

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dibromo-4-nitrophenoxy)ethoxy]-1-(4-methylphenyl)sulfonyl-5-nitroindazole?
The IUPAC name of 3-[2-(2,6-dibromo-4-nitrophenoxy)ethoxy]-1-(4-methylphenyl)sulfonyl-5-nitroindazole (CID 110169587) is 3-[2-(2,6-dibromo-4-nitrophenoxy)ethoxy]-1-(4-methylphenyl)sulfonyl-5-nitroindazole.
What is the SMILES notation for 3-[2-(2,6-dibromo-4-nitrophenoxy)ethoxy]-1-(4-methylphenyl)sulfonyl-5-nitroindazole?
The canonical SMILES for 3-[2-(2,6-dibromo-4-nitrophenoxy)ethoxy]-1-(4-methylphenyl)sulfonyl-5-nitroindazole is Cc1ccc(S(=O)(=O)n2nc(OCCOc3c(Br)cc([N+](=O)[O-])cc3Br)c3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of 3-[2-(2,6-dibromo-4-nitrophenoxy)ethoxy]-1-(4-methylphenyl)sulfonyl-5-nitroindazole?
The InChIKey is MLAMGVWMPFHJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br2N4O8S/c1-13-2-5-16(6-3-13)37(33,34)26-20-7-4-14(27(29)30)10-17(20)22(25-26)36-9-8-35-21-18(23)11-15(28(31)32)12-19(21)24/h2-7,10-12H,8-9H2,1H3.
What are the key properties of 3-[2-(2,6-dibromo-4-nitrophenoxy)ethoxy]-1-(4-methylphenyl)sulfonyl-5-nitroindazole?
3-[2-(2,6-dibromo-4-nitrophenoxy)ethoxy]-1-(4-methylphenyl)sulfonyl-5-nitroindazole has a molecular weight of 656.26 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dibromo-4-nitrophenoxy)ethoxy]-1-(4-methylphenyl)sulfonyl-5-nitroindazole is sourced from PubChem (CID 110169587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).