methyl 7-bromo-5-[(1-cyanocyclopropyl)sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylate

C19H25BrN4O5S2 — CID 176620763

IUPACmethyl 7-bromo-5-[(1-cyanocyclopropyl)sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylate
SMILESCOC(=O)c1nn(COCCS(C)(C)C)c2c(Br)cc(S(=O)(=O)NC3(C#N)CC3)cc12
InChIInChI=1S/C19H25BrN4O5S2/c1-28-18(25)16-14-9-13(31(26,27)23-19(11-21)5-6-19)10-15(20)17(14)24(22-16)12-29-7-8-30(2,3)4/h9-10,23H,5-8,12H2,1-4H3
InChIKeyOVJPRBSPTWDGSO-UHFFFAOYSA-N
MW533.47 g/mol
LogP2.59
Rot. Bonds9

About methyl 7-bromo-5-[(1-cyanocyclopropyl)sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylate

methyl 7-bromo-5-[(1-cyanocyclopropyl)sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylate (PubChem CID 176620763) has the molecular formula C19H25BrN4O5S2 and a molecular weight of 533.47 g/mol. Its IUPAC name is methyl 7-bromo-5-[(1-cyanocyclopropyl)sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-5-[(1-cyanocyclopropyl)sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylate
PubChem CID176620763
Molecular FormulaC19H25BrN4O5S2
Molecular Weight533.47 g/mol
Exact Mass532.04
IUPAC Namemethyl 7-bromo-5-[(1-cyanocyclopropyl)sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylate
SMILESCOC(=O)c1nn(COCCS(C)(C)C)c2c(Br)cc(S(=O)(=O)NC3(C#N)CC3)cc12
InChIInChI=1S/C19H25BrN4O5S2/c1-28-18(25)16-14-9-13(31(26,27)23-19(11-21)5-6-19)10-15(20)17(14)24(22-16)12-29-7-8-30(2,3)4/h9-10,23H,5-8,12H2,1-4H3
InChIKeyOVJPRBSPTWDGSO-UHFFFAOYSA-N
XLogP2.59
TPSA123.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-5-[(1-cyanocyclopropyl)sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylate?
The IUPAC name of methyl 7-bromo-5-[(1-cyanocyclopropyl)sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylate (CID 176620763) is methyl 7-bromo-5-[(1-cyanocyclopropyl)sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylate.
What is the SMILES notation for methyl 7-bromo-5-[(1-cyanocyclopropyl)sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylate?
The canonical SMILES for methyl 7-bromo-5-[(1-cyanocyclopropyl)sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylate is COC(=O)c1nn(COCCS(C)(C)C)c2c(Br)cc(S(=O)(=O)NC3(C#N)CC3)cc12.
What is the InChIKey of methyl 7-bromo-5-[(1-cyanocyclopropyl)sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylate?
The InChIKey is OVJPRBSPTWDGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O5S2/c1-28-18(25)16-14-9-13(31(26,27)23-19(11-21)5-6-19)10-15(20)17(14)24(22-16)12-29-7-8-30(2,3)4/h9-10,23H,5-8,12H2,1-4H3.
What are the key properties of methyl 7-bromo-5-[(1-cyanocyclopropyl)sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylate?
methyl 7-bromo-5-[(1-cyanocyclopropyl)sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylate has a molecular weight of 533.47 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-5-[(1-cyanocyclopropyl)sulfamoyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indazole-3-carboxylate is sourced from PubChem (CID 176620763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).