N-[3-(3-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide;N-[3-(4-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide

C40H36N8O8S4 — CID 157179308

IUPACN-[3-(3-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide;N-[3-(4-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccc2[nH]nc(-c3ccc(N)cc3)c2c1.CS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccc2[nH]nc(-c3cccc(N)c3)c2c1
InChIInChI=1S/2C20H18N4O4S2/c1-29(25,26)18-7-2-3-8-19(18)30(27,28)24-15-9-10-17-16(12-15)20(23-22-17)13-5-4-6-14(21)11-13;1-29(25,26)18-4-2-3-5-19(18)30(27,28)24-15-10-11-17-16(12-15)20(23-22-17)13-6-8-14(21)9-7-13/h2*2-12,24H,21H2,1H3,(H,22,23)
InChIKeyAOJQPVHYTMRDRH-UHFFFAOYSA-N
MW885.04 g/mol
LogP6.03
Rot. Bonds10

About N-[3-(3-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide;N-[3-(4-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide

N-[3-(3-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide;N-[3-(4-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide (PubChem CID 157179308) has the molecular formula C40H36N8O8S4 and a molecular weight of 885.04 g/mol. Its IUPAC name is N-[3-(3-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide;N-[3-(4-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide;N-[3-(4-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide
PubChem CID157179308
Molecular FormulaC40H36N8O8S4
Molecular Weight885.04 g/mol
Exact Mass884.15
IUPAC NameN-[3-(3-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide;N-[3-(4-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccc2[nH]nc(-c3ccc(N)cc3)c2c1.CS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccc2[nH]nc(-c3cccc(N)c3)c2c1
InChIInChI=1S/2C20H18N4O4S2/c1-29(25,26)18-7-2-3-8-19(18)30(27,28)24-15-9-10-17-16(12-15)20(23-22-17)13-5-4-6-14(21)11-13;1-29(25,26)18-4-2-3-5-19(18)30(27,28)24-15-10-11-17-16(12-15)20(23-22-17)13-6-8-14(21)9-7-13/h2*2-12,24H,21H2,1H3,(H,22,23)
InChIKeyAOJQPVHYTMRDRH-UHFFFAOYSA-N
XLogP6.03
TPSA270.02 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500885.04
LogP ≤ 56.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-amino-4-methylphenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide
CID 22567262
N-[3-(4-methoxyphenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide
CID 22567224
N-[3-[4-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide
CID 22567135
2-methylsulfonyl-N-[3-(4-phenoxyphenyl)-1H-indazol-5-yl]benzenesulfonamide
CID 22567097
N-[3-(furan-3-yl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide
CID 22567379
N-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide
CID 135444767
N-[2-[5-[(2-methylsulfonylphenyl)sulfonylamino]-1H-indazol-3-yl]phenyl]acetamide
CID 161073993
N-(2-methylsulfonylphenyl)-3-phenyl-1H-indazole-5-sulfonamide
CID 22567241
3-(4-methylphenyl)-1H-indazol-5-amine
CID 39218240
2-phenyl-N-(3-phenyl-1H-indazol-5-yl)ethenesulfonamide
CID 67042615
N-(3-phenyl-1H-indazol-5-yl)piperidine-4-sulfonamide
CID 22567034
1-phenyl-N'-(3-phenyl-1H-indazol-5-yl)ethane-1,2-disulfonamide
CID 67042614

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide;N-[3-(4-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[3-(3-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide;N-[3-(4-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide (CID 157179308) is N-[3-(3-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide;N-[3-(4-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[3-(3-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide;N-[3-(4-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[3-(3-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide;N-[3-(4-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide is CS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccc2[nH]nc(-c3ccc(N)cc3)c2c1.CS(=O)(=O)c1ccccc1S(=O)(=O)Nc1ccc2[nH]nc(-c3cccc(N)c3)c2c1.
What is the InChIKey of N-[3-(3-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide;N-[3-(4-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide?
The InChIKey is AOJQPVHYTMRDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18N4O4S2/c1-29(25,26)18-7-2-3-8-19(18)30(27,28)24-15-9-10-17-16(12-15)20(23-22-17)13-5-4-6-14(21)11-13;1-29(25,26)18-4-2-3-5-19(18)30(27,28)24-15-10-11-17-16(12-15)20(23-22-17)13-6-8-14(21)9-7-13/h2*2-12,24H,21H2,1H3,(H,22,23).
What are the key properties of N-[3-(3-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide;N-[3-(4-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide?
N-[3-(3-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide;N-[3-(4-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide has a molecular weight of 885.04 g/mol, XLogP of 6.03, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide;N-[3-(4-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 157179308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).