methyl 2-[(1-cyclohexyl-3-oxo-2-phenylindazole-5-carbonyl)sulfamoylmethyl]benzoate

C29H29N3O6S — CID 71050297

IUPACmethyl 2-[(1-cyclohexyl-3-oxo-2-phenylindazole-5-carbonyl)sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)NC(=O)c1ccc2c(c1)c(=O)n(-c1ccccc1)n2C1CCCCC1
InChIInChI=1S/C29H29N3O6S/c1-38-29(35)24-15-9-8-10-21(24)19-39(36,37)30-27(33)20-16-17-26-25(18-20)28(34)32(23-13-6-3-7-14-23)31(26)22-11-4-2-5-12-22/h3,6-10,13-18,22H,2,4-5,11-12,19H2,1H3,(H,30,33)
InChIKeyGLXIHIQHWGSFIV-UHFFFAOYSA-N
MW547.63 g/mol
LogP4.34
Rot. Bonds7

About methyl 2-[(1-cyclohexyl-3-oxo-2-phenylindazole-5-carbonyl)sulfamoylmethyl]benzoate

methyl 2-[(1-cyclohexyl-3-oxo-2-phenylindazole-5-carbonyl)sulfamoylmethyl]benzoate (PubChem CID 71050297) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is methyl 2-[(1-cyclohexyl-3-oxo-2-phenylindazole-5-carbonyl)sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-cyclohexyl-3-oxo-2-phenylindazole-5-carbonyl)sulfamoylmethyl]benzoate
PubChem CID71050297
Molecular FormulaC29H29N3O6S
Molecular Weight547.63 g/mol
Exact Mass547.18
IUPAC Namemethyl 2-[(1-cyclohexyl-3-oxo-2-phenylindazole-5-carbonyl)sulfamoylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)NC(=O)c1ccc2c(c1)c(=O)n(-c1ccccc1)n2C1CCCCC1
InChIInChI=1S/C29H29N3O6S/c1-38-29(35)24-15-9-8-10-21(24)19-39(36,37)30-27(33)20-16-17-26-25(18-20)28(34)32(23-13-6-3-7-14-23)31(26)22-11-4-2-5-12-22/h3,6-10,13-18,22H,2,4-5,11-12,19H2,1H3,(H,30,33)
InChIKeyGLXIHIQHWGSFIV-UHFFFAOYSA-N
XLogP4.34
TPSA116.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-cyclohexyl-3-oxo-2-phenylindazole-5-carbonyl)sulfamoylmethyl]benzoate?
The IUPAC name of methyl 2-[(1-cyclohexyl-3-oxo-2-phenylindazole-5-carbonyl)sulfamoylmethyl]benzoate (CID 71050297) is methyl 2-[(1-cyclohexyl-3-oxo-2-phenylindazole-5-carbonyl)sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 2-[(1-cyclohexyl-3-oxo-2-phenylindazole-5-carbonyl)sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 2-[(1-cyclohexyl-3-oxo-2-phenylindazole-5-carbonyl)sulfamoylmethyl]benzoate is COC(=O)c1ccccc1CS(=O)(=O)NC(=O)c1ccc2c(c1)c(=O)n(-c1ccccc1)n2C1CCCCC1.
What is the InChIKey of methyl 2-[(1-cyclohexyl-3-oxo-2-phenylindazole-5-carbonyl)sulfamoylmethyl]benzoate?
The InChIKey is GLXIHIQHWGSFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-38-29(35)24-15-9-8-10-21(24)19-39(36,37)30-27(33)20-16-17-26-25(18-20)28(34)32(23-13-6-3-7-14-23)31(26)22-11-4-2-5-12-22/h3,6-10,13-18,22H,2,4-5,11-12,19H2,1H3,(H,30,33).
What are the key properties of methyl 2-[(1-cyclohexyl-3-oxo-2-phenylindazole-5-carbonyl)sulfamoylmethyl]benzoate?
methyl 2-[(1-cyclohexyl-3-oxo-2-phenylindazole-5-carbonyl)sulfamoylmethyl]benzoate has a molecular weight of 547.63 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-cyclohexyl-3-oxo-2-phenylindazole-5-carbonyl)sulfamoylmethyl]benzoate is sourced from PubChem (CID 71050297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).