3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole

C21H17N3O5S — CID 135007214

IUPAC3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole
SMILESCOc1cccc(-c2nn(S(=O)(=O)c3ccc(C)cc3)c3ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C21H17N3O5S/c1-14-6-9-18(10-7-14)30(27,28)23-20-11-8-16(24(25)26)13-19(20)21(22-23)15-4-3-5-17(12-15)29-2/h3-13H,1-2H3
InChIKeyVMOVAQQHENXDAK-UHFFFAOYSA-N
MW423.45 g/mol
LogP4.17
Rot. Bonds5

About 3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole

3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole (PubChem CID 135007214) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole
PubChem CID135007214
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Name3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole
SMILESCOc1cccc(-c2nn(S(=O)(=O)c3ccc(C)cc3)c3ccc([N+](=O)[O-])cc23)c1
InChIInChI=1S/C21H17N3O5S/c1-14-6-9-18(10-7-14)30(27,28)23-20-11-8-16(24(25)26)13-19(20)21(22-23)15-4-3-5-17(12-15)29-2/h3-13H,1-2H3
InChIKeyVMOVAQQHENXDAK-UHFFFAOYSA-N
XLogP4.17
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-[6-methoxy-1-(4-methylphenyl)sulfonylindazol-3-yl]benzonitrile
CID 135053561
1-(4-methylphenyl)sulfonyl-5-nitro-3-[2-(4-nitrophenoxy)ethoxy]indazole
CID 110169564
N-[2-(3-methoxyphenyl)-5-nitrophenyl]-4-methylbenzenesulfonamide
CID 139253973
3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrazol-5-amine
CID 20867089
3-[2-(2,6-dibromo-4-nitrophenoxy)ethoxy]-1-(4-methylphenyl)sulfonyl-5-nitroindazole
CID 110169587
2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene
CID 125478687
3-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrazol-5-amine
CID 46257924
3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 101387033
1-methoxy-3-nitrobenzene;sulfuryl dichloride
CID 87396674
(3R)-5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)-3,4-dihydropyrazole
CID 1121415
8-methoxy-3-(4-methylphenyl)-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline
CID 46251420
(2S,3S)-2-(3-methoxyphenyl)-3-methyl-1-(4-nitrophenyl)sulfonylaziridine
CID 89348821

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole?
The IUPAC name of 3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole (CID 135007214) is 3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole?
The canonical SMILES for 3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole is COc1cccc(-c2nn(S(=O)(=O)c3ccc(C)cc3)c3ccc([N+](=O)[O-])cc23)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole?
The InChIKey is VMOVAQQHENXDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-14-6-9-18(10-7-14)30(27,28)23-20-11-8-16(24(25)26)13-19(20)21(22-23)15-4-3-5-17(12-15)29-2/h3-13H,1-2H3.
What are the key properties of 3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole?
3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole has a molecular weight of 423.45 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-nitroindazole is sourced from PubChem (CID 135007214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).