benzyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C29H34BrNO5S — CID 118563237

IUPACbenzyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1ccc(-c2c(C)c(Br)c(NS(C)(=O)=O)c(C)c2[C@H](OC(C)(C)C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H34BrNO5S/c1-18-13-15-22(16-14-18)23-19(2)25(30)26(31-37(7,33)34)20(3)24(23)27(36-29(4,5)6)28(32)35-17-21-11-9-8-10-12-21/h8-16,27,31H,17H2,1-7H3/t27-/m0/s1
InChIKeyUJHGVZRDSORTNT-MHZLTWQESA-N
MW588.56 g/mol
LogP7.01
Rot. Bonds8

About benzyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

benzyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118563237) has the molecular formula C29H34BrNO5S and a molecular weight of 588.56 g/mol. Its IUPAC name is benzyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namebenzyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118563237
Molecular FormulaC29H34BrNO5S
Molecular Weight588.56 g/mol
Exact Mass587.13
IUPAC Namebenzyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1ccc(-c2c(C)c(Br)c(NS(C)(=O)=O)c(C)c2[C@H](OC(C)(C)C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H34BrNO5S/c1-18-13-15-22(16-14-18)23-19(2)25(30)26(31-37(7,33)34)20(3)24(23)27(36-29(4,5)6)28(32)35-17-21-11-9-8-10-12-21/h8-16,27,31H,17H2,1-7H3/t27-/m0/s1
InChIKeyUJHGVZRDSORTNT-MHZLTWQESA-N
XLogP7.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of benzyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118563237) is benzyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for benzyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for benzyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1ccc(-c2c(C)c(Br)c(NS(C)(=O)=O)c(C)c2[C@H](OC(C)(C)C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is UJHGVZRDSORTNT-MHZLTWQESA-N. The full InChI is InChI=1S/C29H34BrNO5S/c1-18-13-15-22(16-14-18)23-19(2)25(30)26(31-37(7,33)34)20(3)24(23)27(36-29(4,5)6)28(32)35-17-21-11-9-8-10-12-21/h8-16,27,31H,17H2,1-7H3/t27-/m0/s1.
What are the key properties of benzyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
benzyl (2S)-2-[4-bromo-3-(methanesulfonamido)-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 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[4-bromo-3-(methanesulfonamido)-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118563237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).