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

C27H24N4O5S — CID 22291542

IUPAC8-[(4-methoxybenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(S(C)(=O)=O)cc2)CC3)cc1
InChIInChI=1S/C27H24N4O5S/c1-36-20-10-4-17(5-11-20)27(33)29-18-7-3-16-6-14-22-24(26(28)32)30-31(25(22)23(16)15-18)19-8-12-21(13-9-19)37(2,34)35/h3-5,7-13,15H,6,14H2,1-2H3,(H2,28,32)(H,29,33)
InChIKeyUSIVRDRNFMHQJO-UHFFFAOYSA-N
MW516.58 g/mol
LogP3.40
Rot. Bonds6

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

8-[(4-methoxybenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291542) has the molecular formula C27H24N4O5S and a molecular weight of 516.58 g/mol. Its IUPAC name is 8-[(4-methoxybenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[(4-methoxybenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291542
Molecular FormulaC27H24N4O5S
Molecular Weight516.58 g/mol
Exact Mass516.15
IUPAC Name8-[(4-methoxybenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCOc1ccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(S(C)(=O)=O)cc2)CC3)cc1
InChIInChI=1S/C27H24N4O5S/c1-36-20-10-4-17(5-11-20)27(33)29-18-7-3-16-6-14-22-24(26(28)32)30-31(25(22)23(16)15-18)19-8-12-21(13-9-19)37(2,34)35/h3-5,7-13,15H,6,14H2,1-2H3,(H2,28,32)(H,29,33)
InChIKeyUSIVRDRNFMHQJO-UHFFFAOYSA-N
XLogP3.40
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-[(4-methoxyphenyl)sulfonylamino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10187615
8-[[(2R)-2-aminopropanoyl]amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 10297872
1-(4-sulfamoylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291503
8-[(5-azido-2-nitrobenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291636
8-[(4-fluoro-2-methylbenzoyl)amino]-1-(4-hydroxy-3-methoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142828740
8-[(2-chlorobenzoyl)amino]-1-(4-propan-2-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291764
1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 87999814
1-(2-methylsulfonylphenyl)-8-[(2-nitrobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 91333623
8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291802
8-amino-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;3-methyl-1-(4-methylsulfonylphenyl)-8-nitro-4,5-dihydrobenzo[g]indazole
CID 157411105
8-[(2,3-dichlorobenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide;fluoromethane
CID 142828680
8-[[(2E,4Z)-2,7-dimethylocta-2,4,6-trienoyl]amino]-1-(4-methylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142223066

Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxybenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[(4-methoxybenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291542) is 8-[(4-methoxybenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[(4-methoxybenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[(4-methoxybenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is COc1ccc(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(S(C)(=O)=O)cc2)CC3)cc1.
What is the InChIKey of 8-[(4-methoxybenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is USIVRDRNFMHQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O5S/c1-36-20-10-4-17(5-11-20)27(33)29-18-7-3-16-6-14-22-24(26(28)32)30-31(25(22)23(16)15-18)19-8-12-21(13-9-19)37(2,34)35/h3-5,7-13,15H,6,14H2,1-2H3,(H2,28,32)(H,29,33).
What are the key properties of 8-[(4-methoxybenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[(4-methoxybenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methoxybenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).