tert-butyl 2-bromo-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate

C26H30BrNO7S — CID 66681701

IUPACtert-butyl 2-bromo-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(Br)n2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H30BrNO7S/c1-17(16-32-5)33-20-13-18(23-11-12-24(27)28(23)25(29)35-26(2,3)4)14-21(15-20)34-19-7-9-22(10-8-19)36(6,30)31/h7-15,17H,16H2,1-6H3/t17-/m0/s1
InChIKeyGLHKPZSLDGIVGK-KRWDZBQOSA-N
MW580.50 g/mol
LogP6.31
Rot. Bonds8

About tert-butyl 2-bromo-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate

tert-butyl 2-bromo-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate (PubChem CID 66681701) has the molecular formula C26H30BrNO7S and a molecular weight of 580.50 g/mol. Its IUPAC name is tert-butyl 2-bromo-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate
PubChem CID66681701
Molecular FormulaC26H30BrNO7S
Molecular Weight580.50 g/mol
Exact Mass579.09
IUPAC Nametert-butyl 2-bromo-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate
SMILESCOC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(Br)n2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H30BrNO7S/c1-17(16-32-5)33-20-13-18(23-11-12-24(27)28(23)25(29)35-26(2,3)4)14-21(15-20)34-19-7-9-22(10-8-19)36(6,30)31/h7-15,17H,16H2,1-6H3/t17-/m0/s1
InChIKeyGLHKPZSLDGIVGK-KRWDZBQOSA-N
XLogP6.31
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.50
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-5-(1H-pyrrol-2-yl)pyrrole-1-carboxylate
CID 141247682
tert-butyl 2-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate
CID 66683402
3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)aniline
CID 59627783
N-ethyl-2-[[5-[3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrazol-3-yl]oxy]acetamide
CID 67065812
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59404949
N-(3-hydroxypropyl)-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrole-2-carboxamide
CID 66682539
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
3-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-5-methylpyrazole-1-carboxylic acid
CID 66921267
2-[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrrol-2-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 58092809
N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 59514361
N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 59514368
methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-bromo-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate (CID 66681701) is tert-butyl 2-bromo-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate is COC[C@H](C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2ccc(Br)n2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-bromo-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate?
The InChIKey is GLHKPZSLDGIVGK-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H30BrNO7S/c1-17(16-32-5)33-20-13-18(23-11-12-24(27)28(23)25(29)35-26(2,3)4)14-21(15-20)34-19-7-9-22(10-8-19)36(6,30)31/h7-15,17H,16H2,1-6H3/t17-/m0/s1.
What are the key properties of tert-butyl 2-bromo-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate?
tert-butyl 2-bromo-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate has a molecular weight of 580.50 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]pyrrole-1-carboxylate is sourced from PubChem (CID 66681701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).