1-(2-methylsulfonylphenyl)-8-[(2-nitrobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C26H21N5O6S — CID 91333623

IUPAC1-(2-methylsulfonylphenyl)-8-[(2-nitrobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCS(=O)(=O)c1ccccc1-n1nc(C(N)=O)c2c1-c1cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc1CC2
InChIInChI=1S/C26H21N5O6S/c1-38(36,37)22-9-5-4-8-21(22)30-24-18(23(29-30)25(27)32)13-11-15-10-12-16(14-19(15)24)28-26(33)17-6-2-3-7-20(17)31(34)35/h2-10,12,14H,11,13H2,1H3,(H2,27,32)(H,28,33)
InChIKeyJKETTWNOMBTMAV-UHFFFAOYSA-N
MW531.55 g/mol
LogP3.30
Rot. Bonds6

About 1-(2-methylsulfonylphenyl)-8-[(2-nitrobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

1-(2-methylsulfonylphenyl)-8-[(2-nitrobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 91333623) has the molecular formula C26H21N5O6S and a molecular weight of 531.55 g/mol. Its IUPAC name is 1-(2-methylsulfonylphenyl)-8-[(2-nitrobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-methylsulfonylphenyl)-8-[(2-nitrobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID91333623
Molecular FormulaC26H21N5O6S
Molecular Weight531.55 g/mol
Exact Mass531.12
IUPAC Name1-(2-methylsulfonylphenyl)-8-[(2-nitrobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCS(=O)(=O)c1ccccc1-n1nc(C(N)=O)c2c1-c1cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc1CC2
InChIInChI=1S/C26H21N5O6S/c1-38(36,37)22-9-5-4-8-21(22)30-24-18(23(29-30)25(27)32)13-11-15-10-12-16(14-19(15)24)28-26(33)17-6-2-3-7-20(17)31(34)35/h2-10,12,14H,11,13H2,1H3,(H2,27,32)(H,28,33)
InChIKeyJKETTWNOMBTMAV-UHFFFAOYSA-N
XLogP3.30
TPSA167.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

8-[(5-azido-2-nitrobenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291636
8-[(4-methoxybenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291542
8-[(2-chlorobenzoyl)amino]-1-(4-propan-2-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291764
8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291802
8-[(2-chlorobenzoyl)amino]-1-(3-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10115525
8-[(2,3-dichlorobenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;fluoromethane
CID 142828680
1-(4-sulfamoylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291503
1-[4-(3-hydroxypropyl)phenyl]-8-[(2-methylpyridine-3-carbonyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 58818206
8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10297872
N-(2-methylsulfonylphenyl)-2-nitrobenzamide
CID 22245129
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 51273364
2-carboxy-4-[(2-nitrobenzoyl)amino]phenolate
CID 54714318

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonylphenyl)-8-[(2-nitrobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(2-methylsulfonylphenyl)-8-[(2-nitrobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 91333623) is 1-(2-methylsulfonylphenyl)-8-[(2-nitrobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(2-methylsulfonylphenyl)-8-[(2-nitrobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(2-methylsulfonylphenyl)-8-[(2-nitrobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is CS(=O)(=O)c1ccccc1-n1nc(C(N)=O)c2c1-c1cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc1CC2.
What is the InChIKey of 1-(2-methylsulfonylphenyl)-8-[(2-nitrobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is JKETTWNOMBTMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O6S/c1-38(36,37)22-9-5-4-8-21(22)30-24-18(23(29-30)25(27)32)13-11-15-10-12-16(14-19(15)24)28-26(33)17-6-2-3-7-20(17)31(34)35/h2-10,12,14H,11,13H2,1H3,(H2,27,32)(H,28,33).
What are the key properties of 1-(2-methylsulfonylphenyl)-8-[(2-nitrobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(2-methylsulfonylphenyl)-8-[(2-nitrobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 531.55 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonylphenyl)-8-[(2-nitrobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 91333623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).