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

C21H21N5O5S — CID 10095529

IUPAC8-[(2-methoxyacetyl)amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCOCC(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2
InChIInChI=1S/C21H21N5O5S/c1-31-11-18(27)24-13-4-2-12-3-9-16-19(21(22)28)25-26(20(16)17(12)10-13)14-5-7-15(8-6-14)32(23,29)30/h2,4-8,10H,3,9,11H2,1H3,(H2,22,28)(H,24,27)(H2,23,29,30)
InChIKeyFMDRHJJQMUAOBR-UHFFFAOYSA-N
MW455.50 g/mol
LogP0.97
Rot. Bonds6

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

8-[(2-methoxyacetyl)amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10095529) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is 8-[(2-methoxyacetyl)amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[(2-methoxyacetyl)amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID10095529
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Name8-[(2-methoxyacetyl)amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCOCC(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2
InChIInChI=1S/C21H21N5O5S/c1-31-11-18(27)24-13-4-2-12-3-9-16-19(21(22)28)25-26(20(16)17(12)10-13)14-5-7-15(8-6-14)32(23,29)30/h2,4-8,10H,3,9,11H2,1H3,(H2,22,28)(H,24,27)(H2,23,29,30)
InChIKeyFMDRHJJQMUAOBR-UHFFFAOYSA-N
XLogP0.97
TPSA159.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-methoxyacetyl)amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[(2-methoxyacetyl)amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10095529) is 8-[(2-methoxyacetyl)amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[(2-methoxyacetyl)amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[(2-methoxyacetyl)amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is COCC(=O)Nc1ccc2c(c1)-c1c(c(C(N)=O)nn1-c1ccc(S(N)(=O)=O)cc1)CC2.
What is the InChIKey of 8-[(2-methoxyacetyl)amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is FMDRHJJQMUAOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-31-11-18(27)24-13-4-2-12-3-9-16-19(21(22)28)25-26(20(16)17(12)10-13)14-5-7-15(8-6-14)32(23,29)30/h2,4-8,10H,3,9,11H2,1H3,(H2,22,28)(H,24,27)(H2,23,29,30).
What are the key properties of 8-[(2-methoxyacetyl)amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[(2-methoxyacetyl)amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 455.50 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methoxyacetyl)amino]-1-(4-sulfamoylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10095529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).