methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C29H34BrNO5S — CID 118562981

IUPACmethyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N(C)S(=O)(=O)c2ccccc2Br)cc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C29H34BrNO5S/c1-18-13-15-21(16-14-18)25-19(2)17-23(31(7)37(33,34)24-12-10-9-11-22(24)30)20(3)26(25)27(28(32)35-8)36-29(4,5)6/h9-17,27H,1-8H3/t27-/m0/s1
InChIKeyJMGCOCXAHSVAAB-MHZLTWQESA-N
MW588.56 g/mol
LogP6.90
Rot. Bonds7

About methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118562981) has the molecular formula C29H34BrNO5S and a molecular weight of 588.56 g/mol. Its IUPAC name is methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118562981
Molecular FormulaC29H34BrNO5S
Molecular Weight588.56 g/mol
Exact Mass587.13
IUPAC Namemethyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N(C)S(=O)(=O)c2ccccc2Br)cc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C29H34BrNO5S/c1-18-13-15-21(16-14-18)25-19(2)17-23(31(7)37(33,34)24-12-10-9-11-22(24)30)20(3)26(25)27(28(32)35-8)36-29(4,5)6/h9-17,27H,1-8H3/t27-/m0/s1
InChIKeyJMGCOCXAHSVAAB-MHZLTWQESA-N
XLogP6.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[3-amino-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[6,7,10-trimethyl-9-(4-methylphenyl)-5,5-dioxobenzo[c][2,1]benzothiazin-8-yl]acetate
CID 159957600
methyl (2S)-2-[3-amino-4-[(2-bromo-5-fluorophenyl)methoxy]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118563080
methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate
CID 118563083
methyl 2-[5,8-dimethyl-7-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 129187653
methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-(methanesulfonamido)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90380421
methyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-methoxyacetate
CID 144676607
methyl 4-(4-bromophenyl)-5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate
CID 59578506
methyl 2-[6-(4-methylphenyl)-4,7-bis(trifluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 129187588
methyl 2-[2-(2-aminophenyl)-4-(3,4-dimethylphenyl)-5-[[(Z)-ethylidene(methyl)-λ4-sulfanyl]amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 163719569
methyl (2S)-2-[2-(4-chloro-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118584019
methyl 2-[4-acetamido-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-5-iodo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-bromo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 158959706
methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate
CID 78830595

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118562981) is methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(N(C)S(=O)(=O)c2ccccc2Br)cc(C)c1-c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is JMGCOCXAHSVAAB-MHZLTWQESA-N. The full InChI is InChI=1S/C29H34BrNO5S/c1-18-13-15-21(16-14-18)25-19(2)17-23(31(7)37(33,34)24-12-10-9-11-22(24)30)20(3)26(25)27(28(32)35-8)36-29(4,5)6/h9-17,27H,1-8H3/t27-/m0/s1.
What are the key properties of methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 588.56 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[(2-bromophenyl)sulfonyl-methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118562981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).