N-[5-(3-fluorophenyl)sulfonyl-1-tritylindazol-3-yl]-3-(4-methylpiperazin-1-yl)-2-nitrobenzamide

C44H37FN6O5S — CID 174597709

IUPACN-[5-(3-fluorophenyl)sulfonyl-1-tritylindazol-3-yl]-3-(4-methylpiperazin-1-yl)-2-nitrobenzamide
SMILESCN1CCN(c2cccc(C(=O)Nc3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccc(S(=O)(=O)c5cccc(F)c5)cc34)c2[N+](=O)[O-])CC1
InChIInChI=1S/C44H37FN6O5S/c1-48-25-27-49(28-26-48)40-22-12-21-37(41(40)51(53)54)43(52)46-42-38-30-36(57(55,56)35-20-11-19-34(45)29-35)23-24-39(38)50(47-42)44(31-13-5-2-6-14-31,32-15-7-3-8-16-32)33-17-9-4-10-18-33/h2-24,29-30H,25-28H2,1H3,(H,46,47,52)
InChIKeyOBCLDAWRSPUJBJ-UHFFFAOYSA-N
MW780.88 g/mol
LogP7.76
Rot. Bonds10

About N-[5-(3-fluorophenyl)sulfonyl-1-tritylindazol-3-yl]-3-(4-methylpiperazin-1-yl)-2-nitrobenzamide

N-[5-(3-fluorophenyl)sulfonyl-1-tritylindazol-3-yl]-3-(4-methylpiperazin-1-yl)-2-nitrobenzamide (PubChem CID 174597709) has the molecular formula C44H37FN6O5S and a molecular weight of 780.88 g/mol. Its IUPAC name is N-[5-(3-fluorophenyl)sulfonyl-1-tritylindazol-3-yl]-3-(4-methylpiperazin-1-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(3-fluorophenyl)sulfonyl-1-tritylindazol-3-yl]-3-(4-methylpiperazin-1-yl)-2-nitrobenzamide
PubChem CID174597709
Molecular FormulaC44H37FN6O5S
Molecular Weight780.88 g/mol
Exact Mass780.25
IUPAC NameN-[5-(3-fluorophenyl)sulfonyl-1-tritylindazol-3-yl]-3-(4-methylpiperazin-1-yl)-2-nitrobenzamide
SMILESCN1CCN(c2cccc(C(=O)Nc3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccc(S(=O)(=O)c5cccc(F)c5)cc34)c2[N+](=O)[O-])CC1
InChIInChI=1S/C44H37FN6O5S/c1-48-25-27-49(28-26-48)40-22-12-21-37(41(40)51(53)54)43(52)46-42-38-30-36(57(55,56)35-20-11-19-34(45)29-35)23-24-39(38)50(47-42)44(31-13-5-2-6-14-31,32-15-7-3-8-16-32)33-17-9-4-10-18-33/h2-24,29-30H,25-28H2,1H3,(H,46,47,52)
InChIKeyOBCLDAWRSPUJBJ-UHFFFAOYSA-N
XLogP7.76
TPSA130.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.88
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N-[5-(3-fluorophenyl)sulfonyl-1-tritylindazol-3-yl]-3-(4-methylpiperazin-1-yl)-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-nitrobenzamide
CID 66736564
N-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 86643843
N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-nitrobenzamide
CID 66737660
N-[5-(4-fluorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide
CID 169208403
N-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide
CID 172785203
(1-methylpyrrol-2-yl) N-[2-[[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]carbamate
CID 90269250
2-benzamido-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 66736337
5-(3,5-difluorophenyl)sulfonyl-3-[[2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzoyl]amino]indazole-1-carboxylic acid
CID 90826159
3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291743
4-(3-fluorophenyl)sulfonyl-8-(4-methylpiperazin-1-yl)quinoline
CID 71587769
N-(6-bromo-1-tritylindazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
CID 134472187
N-[2-(3-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18508923

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-fluorophenyl)sulfonyl-1-tritylindazol-3-yl]-3-(4-methylpiperazin-1-yl)-2-nitrobenzamide?
The IUPAC name of N-[5-(3-fluorophenyl)sulfonyl-1-tritylindazol-3-yl]-3-(4-methylpiperazin-1-yl)-2-nitrobenzamide (CID 174597709) is N-[5-(3-fluorophenyl)sulfonyl-1-tritylindazol-3-yl]-3-(4-methylpiperazin-1-yl)-2-nitrobenzamide.
What is the SMILES notation for N-[5-(3-fluorophenyl)sulfonyl-1-tritylindazol-3-yl]-3-(4-methylpiperazin-1-yl)-2-nitrobenzamide?
The canonical SMILES for N-[5-(3-fluorophenyl)sulfonyl-1-tritylindazol-3-yl]-3-(4-methylpiperazin-1-yl)-2-nitrobenzamide is CN1CCN(c2cccc(C(=O)Nc3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccc(S(=O)(=O)c5cccc(F)c5)cc34)c2[N+](=O)[O-])CC1.
What is the InChIKey of N-[5-(3-fluorophenyl)sulfonyl-1-tritylindazol-3-yl]-3-(4-methylpiperazin-1-yl)-2-nitrobenzamide?
The InChIKey is OBCLDAWRSPUJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37FN6O5S/c1-48-25-27-49(28-26-48)40-22-12-21-37(41(40)51(53)54)43(52)46-42-38-30-36(57(55,56)35-20-11-19-34(45)29-35)23-24-39(38)50(47-42)44(31-13-5-2-6-14-31,32-15-7-3-8-16-32)33-17-9-4-10-18-33/h2-24,29-30H,25-28H2,1H3,(H,46,47,52).
What are the key properties of N-[5-(3-fluorophenyl)sulfonyl-1-tritylindazol-3-yl]-3-(4-methylpiperazin-1-yl)-2-nitrobenzamide?
N-[5-(3-fluorophenyl)sulfonyl-1-tritylindazol-3-yl]-3-(4-methylpiperazin-1-yl)-2-nitrobenzamide has a molecular weight of 780.88 g/mol, XLogP of 7.76, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-fluorophenyl)sulfonyl-1-tritylindazol-3-yl]-3-(4-methylpiperazin-1-yl)-2-nitrobenzamide is sourced from PubChem (CID 174597709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).