3-amino-N-[4-(2-methylhydrazinyl)oxyphenyl]benzenesulfonamide;6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate

C30H29N7O9S — CID 91473921

IUPAC3-amino-N-[4-(2-methylhydrazinyl)oxyphenyl]benzenesulfonamide;6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate
SMILESCNNOc1ccc(NS(=O)(=O)c2cccc(N)c2)cc1.COC(=O)c1cc(C)c2cnn(C(=O)Oc3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C17H13N3O6.C13H16N4O3S/c1-10-7-11(16(21)25-2)8-15-14(10)9-18-19(15)17(22)26-13-5-3-12(4-6-13)20(23)24;1-15-17-20-12-7-5-11(6-8-12)16-21(18,19)13-4-2-3-10(14)9-13/h3-9H,1-2H3;2-9,15-17H,14H2,1H3
InChIKeyODZDFGGZHPRGES-UHFFFAOYSA-N
MW663.67 g/mol
LogP4.17
Rot. Bonds9

About 3-amino-N-[4-(2-methylhydrazinyl)oxyphenyl]benzenesulfonamide;6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate

3-amino-N-[4-(2-methylhydrazinyl)oxyphenyl]benzenesulfonamide;6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate (PubChem CID 91473921) has the molecular formula C30H29N7O9S and a molecular weight of 663.67 g/mol. Its IUPAC name is 3-amino-N-[4-(2-methylhydrazinyl)oxyphenyl]benzenesulfonamide;6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate.

Molecular Properties

Compound Name3-amino-N-[4-(2-methylhydrazinyl)oxyphenyl]benzenesulfonamide;6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate
PubChem CID91473921
Molecular FormulaC30H29N7O9S
Molecular Weight663.67 g/mol
Exact Mass663.17
IUPAC Name3-amino-N-[4-(2-methylhydrazinyl)oxyphenyl]benzenesulfonamide;6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate
SMILESCNNOc1ccc(NS(=O)(=O)c2cccc(N)c2)cc1.COC(=O)c1cc(C)c2cnn(C(=O)Oc3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C17H13N3O6.C13H16N4O3S/c1-10-7-11(16(21)25-2)8-15-14(10)9-18-19(15)17(22)26-13-5-3-12(4-6-13)20(23)24;1-15-17-20-12-7-5-11(6-8-12)16-21(18,19)13-4-2-3-10(14)9-13/h3-9H,1-2H3;2-9,15-17H,14H2,1H3
InChIKeyODZDFGGZHPRGES-UHFFFAOYSA-N
XLogP4.17
TPSA219.04 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.67
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

Methyl 1-[[4-[[3-[(3-methylphenyl)sulfonylamino]phenyl]sulfonylamino]anilino]carbamoyl]-4-nitroindazole-6-carboxylate
CID 23566007
6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate
CID 59912490
methyl 4-[[3-(1-methylindazol-5-yl)-N-(4-nitrophenoxy)carbonylanilino]methyl]benzoate
CID 117678715
methyl 4-[[3-(1-methylindazol-6-yl)-N-(4-nitrophenoxy)carbonylanilino]methyl]benzoate
CID 117679062
N'-(benzenesulfonyl)-1-[(4-methoxyphenyl)methyl]-6-phenylindazole-4-carbohydrazide
CID 134581272
N-[3-[(2,6-dimethylphenyl)sulfamoyl]-4-methoxyphenyl]-1-methylindazole-6-carboxamide
CID 156859999

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(2-methylhydrazinyl)oxyphenyl]benzenesulfonamide;6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate?
The IUPAC name of 3-amino-N-[4-(2-methylhydrazinyl)oxyphenyl]benzenesulfonamide;6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate (CID 91473921) is 3-amino-N-[4-(2-methylhydrazinyl)oxyphenyl]benzenesulfonamide;6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate.
What is the SMILES notation for 3-amino-N-[4-(2-methylhydrazinyl)oxyphenyl]benzenesulfonamide;6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate?
The canonical SMILES for 3-amino-N-[4-(2-methylhydrazinyl)oxyphenyl]benzenesulfonamide;6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate is CNNOc1ccc(NS(=O)(=O)c2cccc(N)c2)cc1.COC(=O)c1cc(C)c2cnn(C(=O)Oc3ccc([N+](=O)[O-])cc3)c2c1.
What is the InChIKey of 3-amino-N-[4-(2-methylhydrazinyl)oxyphenyl]benzenesulfonamide;6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate?
The InChIKey is ODZDFGGZHPRGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O6.C13H16N4O3S/c1-10-7-11(16(21)25-2)8-15-14(10)9-18-19(15)17(22)26-13-5-3-12(4-6-13)20(23)24;1-15-17-20-12-7-5-11(6-8-12)16-21(18,19)13-4-2-3-10(14)9-13/h3-9H,1-2H3;2-9,15-17H,14H2,1H3.
What are the key properties of 3-amino-N-[4-(2-methylhydrazinyl)oxyphenyl]benzenesulfonamide;6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate?
3-amino-N-[4-(2-methylhydrazinyl)oxyphenyl]benzenesulfonamide;6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate has a molecular weight of 663.67 g/mol, XLogP of 4.17, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(2-methylhydrazinyl)oxyphenyl]benzenesulfonamide;6-O-methyl 1-O-(4-nitrophenyl) 4-methylindazole-1,6-dicarboxylate is sourced from PubChem (CID 91473921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).