tert-butyl 6-bromo-5-cyclohexyloxy-3-(3-sulfamoylphenyl)indazole-1-carboxylate

C24H28BrN3O5S — CID 71682147

IUPACtert-butyl 6-bromo-5-cyclohexyloxy-3-(3-sulfamoylphenyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2cccc(S(N)(=O)=O)c2)c2cc(OC3CCCCC3)c(Br)cc21
InChIInChI=1S/C24H28BrN3O5S/c1-24(2,3)33-23(29)28-20-14-19(25)21(32-16-9-5-4-6-10-16)13-18(20)22(27-28)15-8-7-11-17(12-15)34(26,30)31/h7-8,11-14,16H,4-6,9-10H2,1-3H3,(H2,26,30,31)
InChIKeyUAOFGJDFVLQCLL-UHFFFAOYSA-N
MW550.48 g/mol
LogP5.61
Rot. Bonds4

About tert-butyl 6-bromo-5-cyclohexyloxy-3-(3-sulfamoylphenyl)indazole-1-carboxylate

tert-butyl 6-bromo-5-cyclohexyloxy-3-(3-sulfamoylphenyl)indazole-1-carboxylate (PubChem CID 71682147) has the molecular formula C24H28BrN3O5S and a molecular weight of 550.48 g/mol. Its IUPAC name is tert-butyl 6-bromo-5-cyclohexyloxy-3-(3-sulfamoylphenyl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-5-cyclohexyloxy-3-(3-sulfamoylphenyl)indazole-1-carboxylate
PubChem CID71682147
Molecular FormulaC24H28BrN3O5S
Molecular Weight550.48 g/mol
Exact Mass549.09
IUPAC Nametert-butyl 6-bromo-5-cyclohexyloxy-3-(3-sulfamoylphenyl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2cccc(S(N)(=O)=O)c2)c2cc(OC3CCCCC3)c(Br)cc21
InChIInChI=1S/C24H28BrN3O5S/c1-24(2,3)33-23(29)28-20-14-19(25)21(32-16-9-5-4-6-10-16)13-18(20)22(27-28)15-8-7-11-17(12-15)34(26,30)31/h7-8,11-14,16H,4-6,9-10H2,1-3H3,(H2,26,30,31)
InChIKeyUAOFGJDFVLQCLL-UHFFFAOYSA-N
XLogP5.61
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.48
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-(3-carbamoylphenyl)-5-methylindazole-1-carboxylate
CID 155410624
tert-butyl 3-cyclohexyl-6-sulfamoyloxyindazole-1-carboxylate
CID 141143511
tert-butyl 5-bromo-3-pyridin-4-ylindazole-1-carboxylate
CID 67517467
ethyl 6-bromo-5-cyclopentyloxy-1-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-3-carboxylate
CID 170076272
tert-butyl (2R)-2-[(2R)-1-(3-sulfamoylphenyl)sulfonylpiperidin-2-yl]pyrrolidine-1-carboxylate
CID 52506801
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate
CID 58504780
tert-butyl 5-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate
CID 58287783
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 3-[4-(hydroxymethyl)phenyl]indazole-1-carboxylate
CID 67059747
(3-cyclohexyloxy-4-sulfamoylphenyl)boronic acid
CID 67097987
tert-butyl 5-amino-3-cyclopentylpyrazole-1-carboxylate
CID 18423587
tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate
CID 67225879

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-5-cyclohexyloxy-3-(3-sulfamoylphenyl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-5-cyclohexyloxy-3-(3-sulfamoylphenyl)indazole-1-carboxylate (CID 71682147) is tert-butyl 6-bromo-5-cyclohexyloxy-3-(3-sulfamoylphenyl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-5-cyclohexyloxy-3-(3-sulfamoylphenyl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-5-cyclohexyloxy-3-(3-sulfamoylphenyl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2cccc(S(N)(=O)=O)c2)c2cc(OC3CCCCC3)c(Br)cc21.
What is the InChIKey of tert-butyl 6-bromo-5-cyclohexyloxy-3-(3-sulfamoylphenyl)indazole-1-carboxylate?
The InChIKey is UAOFGJDFVLQCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O5S/c1-24(2,3)33-23(29)28-20-14-19(25)21(32-16-9-5-4-6-10-16)13-18(20)22(27-28)15-8-7-11-17(12-15)34(26,30)31/h7-8,11-14,16H,4-6,9-10H2,1-3H3,(H2,26,30,31).
What are the key properties of tert-butyl 6-bromo-5-cyclohexyloxy-3-(3-sulfamoylphenyl)indazole-1-carboxylate?
tert-butyl 6-bromo-5-cyclohexyloxy-3-(3-sulfamoylphenyl)indazole-1-carboxylate has a molecular weight of 550.48 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-5-cyclohexyloxy-3-(3-sulfamoylphenyl)indazole-1-carboxylate is sourced from PubChem (CID 71682147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).