N-[3-(3-amino-4-methylphenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide

C21H20N4O4S2 — CID 22567262

IUPACN-[3-(3-amino-4-methylphenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide
SMILESCc1ccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccccc4S(C)(=O)=O)cc23)cc1N
InChIInChI=1S/C21H20N4O4S2/c1-13-7-8-14(11-17(13)22)21-16-12-15(9-10-18(16)23-24-21)25-31(28,29)20-6-4-3-5-19(20)30(2,26)27/h3-12,25H,22H2,1-2H3,(H,23,24)
InChIKeyJBINBXKUSLUOMD-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.32
Rot. Bonds5

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

N-[3-(3-amino-4-methylphenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide (PubChem CID 22567262) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[3-(3-amino-4-methylphenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3-amino-4-methylphenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide
PubChem CID22567262
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC NameN-[3-(3-amino-4-methylphenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide
SMILESCc1ccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccccc4S(C)(=O)=O)cc23)cc1N
InChIInChI=1S/C21H20N4O4S2/c1-13-7-8-14(11-17(13)22)21-16-12-15(9-10-18(16)23-24-21)25-31(28,29)20-6-4-3-5-19(20)30(2,26)27/h3-12,25H,22H2,1-2H3,(H,23,24)
InChIKeyJBINBXKUSLUOMD-UHFFFAOYSA-N
XLogP3.32
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide;N-[3-(4-aminophenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide
CID 157179308
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-[2-[5-[(2-methylsulfonylphenyl)sulfonylamino]-1H-indazol-3-yl]phenyl]acetamide
CID 161073993
N-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide
CID 135444767
N-(3-amino-4-methylphenyl)-2-methylbenzenesulfonamide
CID 39375386
N-(2-methylsulfonylphenyl)-3-phenyl-1H-indazole-5-sulfonamide
CID 22567241
2-methyl-5-(4-oxo-3H-phthalazin-1-yl)-N-phenylbenzenesulfonamide
CID 1345082
N-(3-amino-4-methylphenyl)-2-cyanobenzenesulfonamide
CID 29287347
N-(4-hydroxyphenyl)-2-methyl-5-(4-oxo-3H-phthalazin-1-yl)benzenesulfonamide
CID 25043571

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-4-methylphenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[3-(3-amino-4-methylphenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide (CID 22567262) is N-[3-(3-amino-4-methylphenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[3-(3-amino-4-methylphenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[3-(3-amino-4-methylphenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide is Cc1ccc(-c2n[nH]c3ccc(NS(=O)(=O)c4ccccc4S(C)(=O)=O)cc23)cc1N.
What is the InChIKey of N-[3-(3-amino-4-methylphenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide?
The InChIKey is JBINBXKUSLUOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-13-7-8-14(11-17(13)22)21-16-12-15(9-10-18(16)23-24-21)25-31(28,29)20-6-4-3-5-19(20)30(2,26)27/h3-12,25H,22H2,1-2H3,(H,23,24).
What are the key properties of N-[3-(3-amino-4-methylphenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide?
N-[3-(3-amino-4-methylphenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide has a molecular weight of 456.55 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-4-methylphenyl)-1H-indazol-5-yl]-2-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 22567262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).