N-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-nitrobenzamide

C44H38F2N6O5S — CID 66736564

IUPACN-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-nitrobenzamide
SMILESCN(C)CCN(C)c1ccc(C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(S(=O)(=O)c4cc(F)cc(F)c4)cc23)c([N+](=O)[O-])c1
InChIInChI=1S/C44H38F2N6O5S/c1-49(2)23-24-50(3)35-19-21-38(41(28-35)52(54)55)43(53)47-42-39-29-36(58(56,57)37-26-33(45)25-34(46)27-37)20-22-40(39)51(48-42)44(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-22,25-29H,23-24H2,1-3H3,(H,47,48,53)
InChIKeyYNDGNHAAASNEFB-UHFFFAOYSA-N
MW800.89 g/mol
LogP8.15
Rot. Bonds13

About N-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-nitrobenzamide

N-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-nitrobenzamide (PubChem CID 66736564) has the molecular formula C44H38F2N6O5S and a molecular weight of 800.89 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-nitrobenzamide
PubChem CID66736564
Molecular FormulaC44H38F2N6O5S
Molecular Weight800.89 g/mol
Exact Mass800.26
IUPAC NameN-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-nitrobenzamide
SMILESCN(C)CCN(C)c1ccc(C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(S(=O)(=O)c4cc(F)cc(F)c4)cc23)c([N+](=O)[O-])c1
InChIInChI=1S/C44H38F2N6O5S/c1-49(2)23-24-50(3)35-19-21-38(41(28-35)52(54)55)43(53)47-42-39-29-36(58(56,57)37-26-33(45)25-34(46)27-37)20-22-40(39)51(48-42)44(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-22,25-29H,23-24H2,1-3H3,(H,47,48,53)
InChIKeyYNDGNHAAASNEFB-UHFFFAOYSA-N
XLogP8.15
TPSA130.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.89
LogP ≤ 58.15
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'}

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Related Compounds

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[methyl(2-piperidin-1-ylethyl)amino]-2-nitrobenzamide;hydrochloride
CID 66736476
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
5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]benzoyl]amino]indazole-1-carboxylic acid
CID 91025775
N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-nitrobenzamide
CID 66737660
2-ethoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-[2-(dimethylamino)ethyl]-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate
CID 67202432
N-[4-[2-(dimethylamino)ethyl-methylamino]-2-nitrophenyl]acetamide
CID 141498125
4-[2-(dimethylamino)ethyl-methylamino]-N-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-2-(2-methoxyethylamino)benzamide
CID 172794277
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
2-amino-N-[5-(3,5-difluorophenyl)sulfonyl-7,7-dimethyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]benzamide
CID 67493702
N-[5-(4-fluorophenyl)-1-tritylindazol-3-yl]-1-methylpiperidine-4-carboxamide
CID 169208403
2-benzamido-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 66736337
2-methoxyethyl 5-(3,5-difluorophenyl)sulfonyl-3-[[4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzoyl]amino]indazole-1-carboxylate
CID 67030892

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-nitrobenzamide?
The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-nitrobenzamide (CID 66736564) is N-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-nitrobenzamide.
What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-nitrobenzamide?
The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-nitrobenzamide is CN(C)CCN(C)c1ccc(C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(S(=O)(=O)c4cc(F)cc(F)c4)cc23)c([N+](=O)[O-])c1.
What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-nitrobenzamide?
The InChIKey is YNDGNHAAASNEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38F2N6O5S/c1-49(2)23-24-50(3)35-19-21-38(41(28-35)52(54)55)43(53)47-42-39-29-36(58(56,57)37-26-33(45)25-34(46)27-37)20-22-40(39)51(48-42)44(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-22,25-29H,23-24H2,1-3H3,(H,47,48,53).
What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-nitrobenzamide?
N-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-nitrobenzamide has a molecular weight of 800.89 g/mol, XLogP of 8.15, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-difluorophenyl)sulfonyl-1-tritylindazol-3-yl]-4-[2-(dimethylamino)ethyl-methylamino]-2-nitrobenzamide is sourced from PubChem (CID 66736564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).