3-(benzenesulfonamido)-1H-indazole-5-carboxylic acid;3-bromo-N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-[5-(piperazine-1-carbonyl)-1H-indazol-3-yl]benzamide;bis(N-[5-(piperidine-1-carbonyl)-1H-indazol-3-yl]benzamide)

C99H89BrN24O18S3 — CID 157417774

IUPAC3-(benzenesulfonamido)-1H-indazole-5-carboxylic acid;3-bromo-N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-[5-(piperazine-1-carbonyl)-1H-indazol-3-yl]benzamide;bis(N-[5-(piperidine-1-carbonyl)-1H-indazol-3-yl]benzamide)
SMILESO=C(Nc1n[nH]c2ccc(C(=O)N3CCCCC3)cc12)c1ccccc1.O=C(Nc1n[nH]c2ccc(C(=O)N3CCCCC3)cc12)c1ccccc1.O=C(Nc1n[nH]c2ccc(C(=O)N3CCNCC3)cc12)c1ccccc1.O=C(O)c1ccc2[nH]nc(NS(=O)(=O)c3ccccc3)c2c1.O=[N+]([O-])c1ccc2[nH]nc(NS(=O)(=O)c3cccc(Br)c3)c2c1.O=[N+]([O-])c1ccc2[nH]nc(NS(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/2C20H20N4O2.C19H19N5O2.C14H11N3O4S.C13H9BrN4O4S.C13H10N4O4S/c2*25-19(14-7-3-1-4-8-14)21-18-16-13-15(9-10-17(16)22-23-18)20(26)24-11-5-2-6-12-24;25-18(13-4-2-1-3-5-13)21-17-15-12-14(6-7-16(15)22-23-17)19(26)24-10-8-20-9-11-24;18-14(19)9-6-7-12-11(8-9)13(16-15-12)17-22(20,21)10-4-2-1-3-5-10;14-8-2-1-3-10(6-8)23(21,22)17-13-11-7-9(18(19)20)4-5-12(11)15-16-13;18-17(19)9-6-7-12-11(8-9)13(15-14-12)16-22(20,21)10-4-2-1-3-5-10/h2*1,3-4,7-10,13H,2,5-6,11-12H2,(H2,21,22,23,25);1-7,12,20H,8-11H2,(H2,21,22,23,25);1-8H,(H,18,19)(H2,15,16,17);1-7H,(H2,15,16,17);1-8H,(H2,14,15,16)
InChIKeyBPAZXCISCPCULJ-UHFFFAOYSA-N
MW2079.06 g/mol
LogP16.11
Rot. Bonds21

About 3-(benzenesulfonamido)-1H-indazole-5-carboxylic acid;3-bromo-N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-[5-(piperazine-1-carbonyl)-1H-indazol-3-yl]benzamide;bis(N-[5-(piperidine-1-carbonyl)-1H-indazol-3-yl]benzamide)

3-(benzenesulfonamido)-1H-indazole-5-carboxylic acid;3-bromo-N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-[5-(piperazine-1-carbonyl)-1H-indazol-3-yl]benzamide;bis(N-[5-(piperidine-1-carbonyl)-1H-indazol-3-yl]benzamide) (PubChem CID 157417774) has the molecular formula C99H89BrN24O18S3 and a molecular weight of 2079.06 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-1H-indazole-5-carboxylic acid;3-bromo-N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-[5-(piperazine-1-carbonyl)-1H-indazol-3-yl]benzamide;bis(N-[5-(piperidine-1-carbonyl)-1H-indazol-3-yl]benzamide).

Molecular Properties

Compound Name3-(benzenesulfonamido)-1H-indazole-5-carboxylic acid;3-bromo-N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-[5-(piperazine-1-carbonyl)-1H-indazol-3-yl]benzamide;bis(N-[5-(piperidine-1-carbonyl)-1H-indazol-3-yl]benzamide)
PubChem CID157417774
Molecular FormulaC99H89BrN24O18S3
Molecular Weight2079.06 g/mol
Exact Mass2076.51
IUPAC Name3-(benzenesulfonamido)-1H-indazole-5-carboxylic acid;3-bromo-N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-[5-(piperazine-1-carbonyl)-1H-indazol-3-yl]benzamide;bis(N-[5-(piperidine-1-carbonyl)-1H-indazol-3-yl]benzamide)
SMILESO=C(Nc1n[nH]c2ccc(C(=O)N3CCCCC3)cc12)c1ccccc1.O=C(Nc1n[nH]c2ccc(C(=O)N3CCCCC3)cc12)c1ccccc1.O=C(Nc1n[nH]c2ccc(C(=O)N3CCNCC3)cc12)c1ccccc1.O=C(O)c1ccc2[nH]nc(NS(=O)(=O)c3ccccc3)c2c1.O=[N+]([O-])c1ccc2[nH]nc(NS(=O)(=O)c3cccc(Br)c3)c2c1.O=[N+]([O-])c1ccc2[nH]nc(NS(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/2C20H20N4O2.C19H19N5O2.C14H11N3O4S.C13H9BrN4O4S.C13H10N4O4S/c2*25-19(14-7-3-1-4-8-14)21-18-16-13-15(9-10-17(16)22-23-18)20(26)24-11-5-2-6-12-24;25-18(13-4-2-1-3-5-13)21-17-15-12-14(6-7-16(15)22-23-17)19(26)24-10-8-20-9-11-24;18-14(19)9-6-7-12-11(8-9)13(16-15-12)17-22(20,21)10-4-2-1-3-5-10;14-8-2-1-3-10(6-8)23(21,22)17-13-11-7-9(18(19)20)4-5-12(11)15-16-13;18-17(19)9-6-7-12-11(8-9)13(15-14-12)16-22(20,21)10-4-2-1-3-5-10/h2*1,3-4,7-10,13H,2,5-6,11-12H2,(H2,21,22,23,25);1-7,12,20H,8-11H2,(H2,21,22,23,25);1-8H,(H,18,19)(H2,15,16,17);1-7H,(H2,15,16,17);1-8H,(H2,14,15,16)
InChIKeyBPAZXCISCPCULJ-UHFFFAOYSA-N
XLogP16.11
TPSA594.43 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002079.06
LogP ≤ 516.11
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

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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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonamido)-1H-indazole-5-carboxylic acid;3-bromo-N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-[5-(piperazine-1-carbonyl)-1H-indazol-3-yl]benzamide;bis(N-[5-(piperidine-1-carbonyl)-1H-indazol-3-yl]benzamide)?
The IUPAC name of 3-(benzenesulfonamido)-1H-indazole-5-carboxylic acid;3-bromo-N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-[5-(piperazine-1-carbonyl)-1H-indazol-3-yl]benzamide;bis(N-[5-(piperidine-1-carbonyl)-1H-indazol-3-yl]benzamide) (CID 157417774) is 3-(benzenesulfonamido)-1H-indazole-5-carboxylic acid;3-bromo-N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-[5-(piperazine-1-carbonyl)-1H-indazol-3-yl]benzamide;bis(N-[5-(piperidine-1-carbonyl)-1H-indazol-3-yl]benzamide).
What is the SMILES notation for 3-(benzenesulfonamido)-1H-indazole-5-carboxylic acid;3-bromo-N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-[5-(piperazine-1-carbonyl)-1H-indazol-3-yl]benzamide;bis(N-[5-(piperidine-1-carbonyl)-1H-indazol-3-yl]benzamide)?
The canonical SMILES for 3-(benzenesulfonamido)-1H-indazole-5-carboxylic acid;3-bromo-N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-[5-(piperazine-1-carbonyl)-1H-indazol-3-yl]benzamide;bis(N-[5-(piperidine-1-carbonyl)-1H-indazol-3-yl]benzamide) is O=C(Nc1n[nH]c2ccc(C(=O)N3CCCCC3)cc12)c1ccccc1.O=C(Nc1n[nH]c2ccc(C(=O)N3CCCCC3)cc12)c1ccccc1.O=C(Nc1n[nH]c2ccc(C(=O)N3CCNCC3)cc12)c1ccccc1.O=C(O)c1ccc2[nH]nc(NS(=O)(=O)c3ccccc3)c2c1.O=[N+]([O-])c1ccc2[nH]nc(NS(=O)(=O)c3cccc(Br)c3)c2c1.O=[N+]([O-])c1ccc2[nH]nc(NS(=O)(=O)c3ccccc3)c2c1.
What is the InChIKey of 3-(benzenesulfonamido)-1H-indazole-5-carboxylic acid;3-bromo-N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-[5-(piperazine-1-carbonyl)-1H-indazol-3-yl]benzamide;bis(N-[5-(piperidine-1-carbonyl)-1H-indazol-3-yl]benzamide)?
The InChIKey is BPAZXCISCPCULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H20N4O2.C19H19N5O2.C14H11N3O4S.C13H9BrN4O4S.C13H10N4O4S/c2*25-19(14-7-3-1-4-8-14)21-18-16-13-15(9-10-17(16)22-23-18)20(26)24-11-5-2-6-12-24;25-18(13-4-2-1-3-5-13)21-17-15-12-14(6-7-16(15)22-23-17)19(26)24-10-8-20-9-11-24;18-14(19)9-6-7-12-11(8-9)13(16-15-12)17-22(20,21)10-4-2-1-3-5-10;14-8-2-1-3-10(6-8)23(21,22)17-13-11-7-9(18(19)20)4-5-12(11)15-16-13;18-17(19)9-6-7-12-11(8-9)13(15-14-12)16-22(20,21)10-4-2-1-3-5-10/h2*1,3-4,7-10,13H,2,5-6,11-12H2,(H2,21,22,23,25);1-7,12,20H,8-11H2,(H2,21,22,23,25);1-8H,(H,18,19)(H2,15,16,17);1-7H,(H2,15,16,17);1-8H,(H2,14,15,16).
What are the key properties of 3-(benzenesulfonamido)-1H-indazole-5-carboxylic acid;3-bromo-N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-[5-(piperazine-1-carbonyl)-1H-indazol-3-yl]benzamide;bis(N-[5-(piperidine-1-carbonyl)-1H-indazol-3-yl]benzamide)?
3-(benzenesulfonamido)-1H-indazole-5-carboxylic acid;3-bromo-N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-[5-(piperazine-1-carbonyl)-1H-indazol-3-yl]benzamide;bis(N-[5-(piperidine-1-carbonyl)-1H-indazol-3-yl]benzamide) has a molecular weight of 2079.06 g/mol, XLogP of 16.11, 21 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonamido)-1H-indazole-5-carboxylic acid;3-bromo-N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-(5-nitro-1H-indazol-3-yl)benzenesulfonamide;N-[5-(piperazine-1-carbonyl)-1H-indazol-3-yl]benzamide;bis(N-[5-(piperidine-1-carbonyl)-1H-indazol-3-yl]benzamide) is sourced from PubChem (CID 157417774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).